iterations/neb1_max2_image05_iter29_OUTCAR.out output for 564: 4940072_SO2_t_3990147
Status:
finished
vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex
MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/
build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 20:04:17
running 128 mpi-ranks, on 3 nodes
distrk: each k-point on 128 cores, 1 groups
distr: one band on NCORE= 16 cores, 8 groups
--------------------------------------------------------------------------------------------------------
INCAR:
GGA = PE
NCORE = 16
NPAR = 8
EDIFFG = -1.0e-02
SYSTEM = 1
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
VOSKOWN = 1
NBLOCK = 1
ISYM = 0
NELM = 200
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.05
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 1.02 0.32 0.73
NWRITE = 2
POTIM = 0.1
IDIPOL = 3
LDIPOL = .TRUE.
SYSTEM = No title
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
ISYM = 0
NELM = 60
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.2
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 0.32 0.73 1.02
NPAR = 128
POTCAR: PAW_PBE Pt 04Feb2005
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE S 06Sep2000
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE Pt 04Feb2005
VRHFIN =Pt: s1d9
LEXCH = PE
EATOM = 729.1176 eV, 53.5886 Ry
TITEL = PAW_PBE Pt 04Feb2005
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 2.330 partial core radius
POMASS = 195.080; ZVAL = 10.000 mass and valenz
RCORE = 2.600 outmost cutoff radius
RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A)
ENMAX = 230.283; ENMIN = 172.712 eV
ICORE = 3 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 358.966
DEXC = 0.000
RMAX = 2.658 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 2.761 radius for radial grids
RDEPT = 2.203 core radius for aug-charge
Atomic configuration
16 entries
n l j E occ.
1 0 0.50 -78401.1885 2.0000
2 0 0.50 -13770.7750 2.0000
2 1 1.50 -11931.0468 6.0000
3 0 0.50 -3234.7234 2.0000
3 1 1.50 -2699.2216 6.0000
3 2 2.50 -2119.5714 10.0000
4 0 0.50 -695.1528 2.0000
4 1 1.50 -519.6034 6.0000
4 2 2.50 -306.6786 10.0000
4 3 3.50 -70.1041 14.0000
5 0 0.50 -101.7747 2.0000
5 1 1.50 -55.9873 6.0000
5 2 2.50 -6.1423 9.0000
6 0 0.50 -5.6573 1.0000
6 1 1.50 -6.8029 0.0000
5 3 2.50 -1.3606 0.0000
Description
l E TYP RCUT TYP RCUT
2 -6.1423404 23 2.500
2 -7.5029230 23 2.500
0 -5.6573207 23 2.500
0 0.7416693 23 2.500
1 -2.7211652 23 2.600
1 20.4087390 23 2.600
3 -1.3605826 23 2.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE H 15Jun2001
VRHFIN =H: ultrasoft test
LEXCH = PE
EATOM = 12.4884 eV, 0.9179 Ry
TITEL = PAW_PBE H 15Jun2001
LULTRA = F use ultrasoft PP ?
IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 0.000 partial core radius
POMASS = 1.000; ZVAL = 1.000 mass and valenz
RCORE = 1.100 outmost cutoff radius
RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A)
ENMAX = 250.000; ENMIN = 200.000 eV
RCLOC = 0.701 cutoff for local pot
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 400.000
RMAX = 1.123 core radius for proj-oper
RAUG = 1.200 factor for augmentation sphere
RDEP = 1.112 radius for radial grids
RDEPT = 0.926 core radius for aug-charge
Atomic configuration
2 entries
n l j E occ.
1 0 0.50 -6.4927 1.0000
2 1 0.50 -3.4015 0.0000
Description
l E TYP RCUT TYP RCUT
0 -6.4927494 23 1.100
0 6.8029130 23 1.100
1 -4.0817478 23 1.100
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE O 08Apr2002
VRHFIN =O: s2p4
LEXCH = PE
EATOM = 432.3788 eV, 31.7789 Ry
TITEL = PAW_PBE O 08Apr2002
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.200 partial core radius
POMASS = 16.000; ZVAL = 6.000 mass and valenz
RCORE = 1.520 outmost cutoff radius
RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A)
ENMAX = 400.000; ENMIN = 300.000 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 605.392
DEXC = 0.000
RMAX = 1.553 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.550 radius for radial grids
RDEPT = 1.329 core radius for aug-charge
Atomic configuration
4 entries
n l j E occ.
1 0 0.50 -514.6923 2.0000
2 0 0.50 -23.9615 2.0000
2 1 0.50 -9.0305 4.0000
3 2 1.50 -9.5241 0.0000
Description
l E TYP RCUT TYP RCUT
0 -23.9615318 23 1.200
0 -9.5240782 23 1.200
1 -9.0304911 23 1.520
1 8.1634956 23 1.520
2 -9.5240782 7 1.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE S 06Sep2000
VRHFIN =S : s2p4
LEXCH = PE
EATOM = 276.8230 eV, 20.3459 Ry
TITEL = PAW_PBE S 06Sep2000
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.500 partial core radius
POMASS = 32.066; ZVAL = 6.000 mass and valenz
RCORE = 1.900 outmost cutoff radius
RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A)
ENMAX = 258.689; ENMIN = 194.016 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 335.092
DEXC = 0.000
RMAX = 1.942 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.954 radius for radial grids
RDEPT = 1.744 core radius for aug-charge
Atomic configuration
6 entries
n l j E occ.
1 0 0.50 -2405.8406 2.0000
2 0 0.50 -211.7007 2.0000
2 1 1.50 -156.4958 6.0000
3 0 0.50 -17.2562 2.0000
3 1 0.50 -7.0085 4.0000
3 2 1.50 -6.8029 0.0000
Description
l E TYP RCUT TYP RCUT
0 -17.2561641 23 1.900
0 -15.8743224 23 1.900
1 -7.0085400 23 1.900
1 -2.7779785 23 1.900
2 -6.8029130 23 1.900
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| You have a (more or less) 'large supercell' and for larger cells it |
| might be more efficient to use real-space projection operators. |
| Therefore, try LREAL= Auto in the INCAR file. |
| Mind: For very accurate calculation, you might also keep the |
| reciprocal projection scheme (i.e. LREAL=.FALSE.). |
| |
-----------------------------------------------------------------------------
PAW_PBE Pt 04Feb2005 :
energy of atom 1 EATOM= -729.1176
kinetic energy error for atom= 0.0056 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE S 06Sep2000 :
energy of atom 4 EATOM= -276.8230
kinetic energy error for atom= 0.0046 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.661 0.663 0.001- 3 2.77 10 2.77 2 2.77 11 2.77 7 2.77 5 2.77 19 2.80 17 2.80
18 2.80
2 0.411 0.913 0.001- 11 2.77 15 2.77 1 2.77 3 2.77 8 2.77 4 2.77 23 2.80 19 2.80
21 2.80
3 0.411 0.663 0.001- 1 2.77 2 2.77 4 2.77 7 2.77 12 2.77 14 2.77 19 2.80 26 2.80
25 2.80
4 0.161 0.913 0.001- 6 2.77 9 2.77 12 2.77 8 2.77 3 2.77 2 2.77 23 2.79 26 2.80
32 2.80
5 0.911 0.413 0.001- 7 2.77 8 2.77 6 2.77 1 2.77 16 2.77 10 2.77 20 2.79 18 2.80
24 2.81
6 0.911 0.163 0.001- 4 2.77 9 2.77 8 2.77 5 2.77 13 2.77 7 2.77 29 2.79 24 2.79
32 2.81
7 0.661 0.413 0.001- 5 2.77 14 2.77 1 2.77 3 2.77 6 2.77 13 2.77 25 2.79 18 2.80
29 2.81
8 0.161 0.163 0.001- 16 2.77 6 2.77 15 2.77 5 2.77 4 2.77 2 2.77 22 2.80 23 2.80
24 2.80
9 0.911 0.913 0.001- 13 2.77 6 2.77 4 2.77 12 2.77 10 2.77 11 2.77 28 2.79 30 2.80
32 2.80
10 0.911 0.663 0.001- 11 2.77 1 2.77 9 2.77 5 2.77 12 2.77 16 2.78 20 2.80 17 2.80
28 2.80
11 0.661 0.913 0.001- 2 2.77 15 2.77 10 2.77 13 2.77 1 2.77 9 2.77 21 2.80 17 2.80
30 2.80
12 0.161 0.663 0.001- 9 2.77 4 2.77 16 2.77 3 2.77 10 2.77 14 2.77 27 2.80 26 2.80
28 2.80
13 0.661 0.163 0.001- 9 2.77 11 2.77 15 2.77 14 2.77 6 2.77 7 2.77 31 2.80 29 2.80
30 2.80
14 0.411 0.413 0.001- 7 2.77 13 2.77 15 2.77 16 2.77 3 2.77 12 2.77 27 2.79 25 2.79
31 2.80
15 0.411 0.163 0.001- 2 2.77 11 2.77 13 2.77 8 2.77 14 2.77 16 2.77 22 2.79 31 2.80
21 2.80
16 0.161 0.413 0.001- 8 2.77 15 2.77 12 2.77 5 2.77 14 2.77 10 2.78 27 2.79 20 2.79
22 2.80
17 0.744 0.746 0.080- 36 2.77 40 2.77 38 2.77 19 2.77 21 2.77 30 2.77 20 2.77 28 2.77
18 2.77 1 2.80 11 2.80 10 2.80
18 0.745 0.495 0.080- 36 2.76 41 2.76 20 2.77 25 2.77 29 2.77 24 2.77 17 2.77 19 2.78
44 2.78 7 2.80 5 2.80 1 2.80
19 0.494 0.746 0.080- 45 2.76 21 2.77 38 2.77 17 2.77 23 2.77 41 2.77 26 2.77 25 2.77
18 2.78 1 2.80 3 2.80 2 2.80
20 0.994 0.496 0.079- 34 2.76 36 2.77 28 2.77 27 2.77 18 2.77 24 2.77 22 2.77 17 2.77
35 2.78 5 2.79 16 2.79 10 2.80
21 0.495 0.996 0.080- 39 2.77 19 2.77 38 2.77 23 2.77 37 2.77 30 2.77 31 2.77 17 2.77
22 2.77 11 2.80 15 2.80 2 2.80
22 0.245 0.246 0.080- 33 2.76 35 2.77 23 2.77 27 2.77 24 2.77 31 2.77 21 2.77 20 2.77
39 2.77 15 2.79 8 2.80 16 2.80
23 0.245 0.996 0.080- 45 2.76 24 2.76 22 2.77 21 2.77 39 2.77 19 2.77 32 2.77 26 2.78
46 2.78 4 2.79 8 2.80 2 2.80
24 0.995 0.245 0.080- 35 2.75 23 2.76 44 2.77 22 2.77 20 2.77 29 2.77 18 2.77 46 2.77
32 2.78 6 2.79 8 2.80 5 2.81
25 0.494 0.496 0.080- 43 2.76 41 2.76 18 2.77 27 2.77 26 2.77 42 2.77 31 2.77 19 2.77
29 2.78 7 2.79 14 2.79 3 2.80
26 0.244 0.746 0.080- 43 2.76 32 2.76 45 2.76 28 2.77 27 2.77 25 2.77 19 2.77 23 2.78
47 2.78 4 2.80 3 2.80 12 2.80
27 0.244 0.496 0.079- 34 2.76 43 2.76 22 2.77 28 2.77 20 2.77 26 2.77 31 2.77 25 2.77
33 2.78 14 2.79 16 2.79 12 2.80
28 0.995 0.746 0.080- 34 2.75 32 2.77 26 2.77 40 2.77 27 2.77 20 2.77 17 2.77 30 2.77
47 2.78 9 2.79 12 2.80 10 2.80
29 0.745 0.245 0.080- 42 2.76 44 2.76 30 2.77 18 2.77 24 2.77 32 2.77 31 2.77 25 2.78
48 2.78 6 2.79 13 2.80 7 2.81
30 0.744 0.996 0.080- 40 2.76 37 2.77 29 2.77 21 2.77 48 2.77 31 2.77 17 2.77 28 2.77
32 2.77 9 2.80 11 2.80 13 2.80
31 0.495 0.246 0.080- 33 2.76 42 2.76 22 2.77 21 2.77 30 2.77 27 2.77 25 2.77 37 2.77
29 2.77 13 2.80 15 2.80 14 2.80
32 0.995 0.995 0.080- 46 2.76 26 2.76 48 2.76 28 2.77 47 2.77 29 2.77 23 2.77 30 2.77
24 2.78 9 2.80 4 2.80 6 2.81
33 0.328 0.328 0.157- 31 2.76 22 2.76 37 2.77 39 2.77 43 2.77 34 2.77 27 2.78 35 2.78
42 2.78 51 2.78 49 2.78 50 2.82
34 0.078 0.578 0.157- 28 2.75 20 2.76 27 2.76 47 2.77 35 2.77 36 2.77 33 2.77 43 2.78
40 2.78 51 2.80 55 2.80 53 2.80
35 0.078 0.328 0.157- 24 2.75 51 2.76 22 2.77 44 2.77 39 2.77 46 2.77 36 2.77 34 2.77
20 2.78 33 2.78 58 2.81 57 2.82
36 0.828 0.578 0.157- 18 2.76 41 2.77 17 2.77 20 2.77 35 2.77 44 2.77 34 2.77 55 2.77
38 2.77 40 2.78 64 2.81 58 2.81
37 0.578 0.079 0.158- 30 2.77 40 2.77 33 2.77 21 2.77 42 2.77 48 2.77 38 2.77 39 2.77
31 2.77 50 2.80 52 2.80 56 2.80
38 0.578 0.829 0.158- 21 2.77 17 2.77 19 2.77 45 2.77 40 2.77 41 2.77 39 2.77 37 2.77
36 2.77 61 2.80 64 2.80 56 2.80
39 0.328 0.079 0.158- 45 2.77 21 2.77 33 2.77 35 2.77 23 2.77 46 2.77 38 2.77 37 2.77
22 2.77 50 2.80 61 2.80 57 2.80
40 0.828 0.829 0.158- 30 2.76 48 2.77 37 2.77 17 2.77 28 2.77 38 2.77 47 2.77 55 2.77
34 2.78 36 2.78 56 2.81 54 2.81
41 0.578 0.578 0.157- 18 2.76 25 2.76 36 2.77 42 2.77 19 2.77 38 2.77 43 2.77 44 2.77
62 2.78 45 2.78 64 2.80 60 2.82
42 0.579 0.328 0.157- 29 2.76 44 2.76 31 2.76 48 2.77 41 2.77 37 2.77 25 2.77 49 2.78
43 2.78 33 2.78 60 2.81 52 2.82
43 0.328 0.579 0.157- 25 2.76 26 2.76 47 2.76 27 2.76 41 2.77 33 2.77 34 2.78 42 2.78
45 2.78 62 2.79 49 2.80 53 2.80
44 0.828 0.328 0.158- 42 2.76 29 2.76 46 2.77 48 2.77 35 2.77 24 2.77 36 2.77 41 2.77
18 2.78 58 2.79 60 2.81 59 2.81
45 0.328 0.829 0.157- 46 2.76 23 2.76 19 2.76 26 2.76 39 2.77 38 2.77 47 2.77 43 2.78
41 2.78 62 2.79 61 2.80 63 2.81
46 0.078 0.078 0.158- 32 2.76 45 2.76 44 2.77 48 2.77 35 2.77 39 2.77 24 2.77 23 2.78
47 2.78 57 2.79 63 2.80 59 2.81
47 0.079 0.828 0.158- 43 2.76 34 2.77 45 2.77 40 2.77 32 2.77 48 2.78 46 2.78 53 2.78
28 2.78 26 2.78 63 2.79 54 2.80
48 0.828 0.078 0.158- 32 2.76 40 2.77 44 2.77 42 2.77 46 2.77 30 2.77 37 2.77 47 2.78
29 2.78 59 2.80 52 2.80 54 2.80
49 0.413 0.410 0.236- 52 2.76 60 2.77 50 2.77 42 2.78 33 2.78 53 2.78 62 2.79 51 2.80
43 2.80
50 0.412 0.161 0.237- 56 2.76 61 2.77 49 2.77 51 2.77 52 2.77 57 2.78 37 2.80 39 2.80
33 2.82
51 0.161 0.410 0.235- 57 2.76 35 2.76 58 2.76 50 2.77 33 2.78 53 2.78 55 2.79 34 2.80
49 2.80
52 0.662 0.161 0.237- 49 2.76 54 2.77 59 2.77 56 2.77 60 2.77 50 2.77 48 2.80 37 2.80
42 2.82
53 0.162 0.660 0.236- 47 2.78 49 2.78 54 2.78 51 2.78 63 2.79 55 2.79 62 2.79 43 2.80
34 2.80
54 0.911 0.912 0.237- 52 2.77 56 2.77 59 2.77 55 2.78 63 2.78 53 2.78 48 2.80 47 2.80
40 2.81
55 0.909 0.662 0.235- 64 2.75 56 2.76 36 2.77 40 2.77 58 2.77 54 2.78 53 2.79 51 2.79
34 2.80
56 0.661 0.912 0.237- 55 2.76 50 2.76 52 2.77 61 2.77 54 2.77 64 2.77 37 2.80 38 2.80
40 2.81
57 0.161 0.161 0.237- 51 2.76 63 2.76 61 2.77 59 2.77 58 2.78 50 2.78 46 2.79 39 2.80
35 2.82
58 0.911 0.411 0.237- 60 2.76 51 2.76 59 2.77 64 2.77 55 2.77 57 2.78 44 2.79 35 2.81
36 2.81
59 0.911 0.161 0.237- 52 2.77 58 2.77 60 2.77 57 2.77 54 2.77 63 2.77 48 2.80 46 2.81
44 2.81
60 0.662 0.411 0.237- 58 2.76 49 2.77 59 2.77 52 2.77 62 2.77 64 2.77 66 2.78 44 2.81
42 2.81 41 2.82
61 0.411 0.912 0.237- 62 2.76 50 2.77 63 2.77 57 2.77 56 2.77 64 2.77 38 2.80 39 2.80
45 2.80
62 0.412 0.662 0.236- 66 2.31 64 2.76 61 2.76 63 2.77 60 2.77 41 2.78 53 2.79 45 2.79
49 2.79 43 2.79
63 0.162 0.912 0.237- 57 2.76 61 2.77 62 2.77 59 2.77 54 2.78 53 2.79 47 2.79 46 2.80
45 2.81
64 0.661 0.662 0.237- 55 2.75 62 2.76 58 2.77 61 2.77 56 2.77 60 2.77 38 2.80 41 2.80
36 2.81
65 0.582 0.357 0.331- 71 0.98 66 2.01 73 2.07
66 0.468 0.551 0.306- 69 1.02 65 2.01 62 2.31 60 2.78
67 0.244 0.509 0.331- 70 0.99 68 1.54
68 0.102 0.645 0.330- 70 0.98 67 1.54
69 0.405 0.565 0.334- 66 1.02
70 0.151 0.553 0.316- 68 0.98 67 0.99
71 0.598 0.341 0.365- 65 0.98
72 0.347 0.460 0.395-
73 0.460 0.484 0.384- 65 2.07
IMPORTANT INFORMATION: All symmetrisations will be switched off!
NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1.
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 3092.6659
direct lattice vectors reciprocal lattice vectors
11.086898820 0.000000000 0.000000000 0.090196548 -0.052074996 0.000000000
5.543449010 9.601536250 0.000000000 0.000000000 0.104150000 0.000000000
0.000000000 0.000000000 29.052412360 0.000000000 0.000000000 0.034420550
length of vectors
11.086898820 11.086898813 29.052412360 0.104150000 0.104150000 0.034420550
position of ions in fractional coordinates (direct lattice)
0.660819590 0.662986230 0.000681370
0.411045080 0.913049660 0.000587160
0.410968350 0.663083460 0.000657350
0.160794890 0.913081000 0.000925300
0.910806820 0.412895020 0.000716760
0.911120330 0.162725910 0.001062050
0.661029500 0.412891090 0.000762020
0.160943770 0.163036600 0.000664620
0.910886010 0.913014870 0.001117830
0.910613240 0.663159850 0.000584060
0.660776720 0.912996040 0.000830580
0.160863770 0.663035980 0.000561430
0.660997160 0.162767040 0.000919100
0.411107220 0.412842210 0.000710020
0.411058880 0.162799740 0.000850590
0.160952890 0.412868610 0.000520960
0.744416110 0.745772840 0.079751060
0.744678290 0.495446830 0.079748860
0.494360020 0.746144620 0.079653310
0.994490460 0.495741740 0.079418590
0.494540950 0.995734150 0.079974480
0.244640090 0.245827670 0.079700430
0.244541360 0.996214010 0.079655820
0.995022860 0.245473520 0.079909980
0.494493540 0.495815310 0.079616920
0.244332540 0.745821910 0.079700170
0.244478500 0.495683470 0.079421000
0.994654730 0.745552240 0.079787420
0.744962880 0.245296730 0.079908200
0.744466660 0.995679030 0.080083150
0.494559420 0.245635760 0.079873240
0.994985620 0.994993960 0.080398540
0.328366950 0.328247110 0.157280760
0.077909050 0.578279330 0.156799680
0.077815090 0.328249070 0.157339720
0.827903260 0.578026460 0.157195420
0.578123690 0.078733230 0.157821170
0.578000860 0.828596630 0.157620700
0.327850390 0.078833240 0.157646710
0.827737650 0.829072270 0.157545420
0.578344990 0.578346740 0.157262420
0.579034960 0.328205020 0.157355720
0.328095670 0.578540270 0.157045290
0.828395120 0.327831300 0.157664090
0.327619710 0.829475070 0.157221560
0.077951960 0.078413750 0.157811550
0.078567260 0.827564770 0.158189080
0.828366850 0.078247780 0.157989660
0.413002390 0.409842830 0.235695310
0.411746650 0.160863120 0.236870510
0.160801190 0.409546060 0.235265650
0.661691040 0.161186070 0.237098880
0.161627300 0.660298310 0.236228110
0.910908050 0.911605920 0.237197050
0.909312580 0.662067960 0.235462900
0.660993250 0.911789640 0.236955110
0.161280190 0.160680290 0.236878180
0.910668660 0.411175580 0.236630080
0.911211870 0.161279490 0.237136540
0.661673400 0.411234690 0.237022830
0.411348180 0.911554680 0.236712060
0.412254990 0.662014000 0.235688160
0.161783580 0.911556030 0.236900060
0.661279560 0.661562280 0.236637380
0.582068370 0.356515240 0.331422920
0.467808360 0.550785430 0.306172780
0.243920440 0.509178810 0.331245230
0.102225790 0.645289660 0.330365350
0.404664390 0.565328680 0.333769420
0.150884170 0.552795100 0.316358840
0.597666580 0.341230020 0.364634100
0.346759770 0.459901860 0.394601650
0.460091680 0.484308540 0.384290960
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
41 41
42 42
43 43
44 44
45 45
46 46
47 47
48 48
49 49
50 50
51 51
52 52
53 53
54 54
55 55
56 56
57 57
58 58
59 59
60 60
61 61
62 62
63 63
64 64
65 65
66 66
67 67
68 68
69 69
70 70
71 71
72 72
73 73
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 3 3 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.030065516 -0.017358332 0.000000000 0.333333333 0.000000000 0.000000000
0.000000000 0.034716667 0.000000000 0.000000000 0.333333333 0.000000000
0.000000000 0.000000000 0.034420550 0.000000000 0.000000000 1.000000000
Length of vectors
0.034716667 0.034716667 0.034420550
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 5 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.333333 -0.000000 0.000000 2.000000
0.333333 0.333333 0.000000 2.000000
0.000000 0.333333 0.000000 2.000000
-0.333333 0.333333 0.000000 2.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.030066 -0.017358 0.000000 2.000000
0.030066 0.017358 0.000000 2.000000
0.000000 0.034717 0.000000 2.000000
-0.030066 0.052075 0.000000 2.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 448
number of dos NEDOS = 301 number of ions NIONS = 73
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 995328
max r-space proj IRMAX = 1 max aug-charges IRDMAX= 156123
dimension x,y,z NGX = 72 NGY = 72 NGZ = 192
dimension x,y,z NGXF= 144 NGYF= 144 NGZF= 384
support grid NGXF= 288 NGYF= 288 NGZF= 768
ions per type = 64 4 4 1
NGX,Y,Z is equivalent to a cutoff of 10.80, 10.80, 10.99 a.u.
NGXF,Y,Z is equivalent to a cutoff of 21.59, 21.59, 21.97 a.u.
SYSTEM = 1
POSCAR = No title
Startparameter for this run:
NWRITE = 2 write-flag & timer
PREC = accura normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 2 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 18.08 18.08 47.38*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = F real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = 0.00000 0.00000 0.00000 0.00000
Ionic relaxation
EDIFFG = -.1E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 0 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.1000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.63E+47 mass= -0.281E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 10.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 195.08 1.00 16.00 32.07
Ionic Valenz
ZVAL = 10.00 1.00 6.00 6.00
Atomic Wigner-Seitz radii
RWIGS = 1.30 1.02 0.32 0.73
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 674.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00; METHOD = LEGACY
ISMEAR = 1; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 68 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.56E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 42.37 285.90
Fermi-wavevector in a.u.,A,eV,Ry = 0.985183 1.861727 13.205631 0.970587
Thomas-Fermi vector in A = 2.116472
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = T correct potential (dipole corrections)
IDIPOL = 3 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = PE GGA type
LEXCH = 8 internal setting for exchange type
LIBXC = F Libxc
VOSKOWN = 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Optional k-point grid parameters
LKPOINTS_OPT = F use optional k-point grid
KPOINTS_OPT_MODE= 1 mode for optional k-point grid
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
LBONE = F B-component reconstruction in AE one-centre
LVGVCALC = T calculate vGv susceptibility
LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0
Random number generation:
RANDOM_GENERATOR = DEFAULT
PCG_SEED = not used
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
spin polarized calculation
RMM-DIIS sequential band-by-band and
variant of blocked Davidson during initial phase
perform sub-space diagonalisation
before iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 111
reciprocal scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.05
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
11.086898820 0.000000000 0.000000000 0.090196548 -0.052074996 0.000000000
5.543449010 9.601536250 0.000000000 0.000000000 0.104150000 0.000000000
0.000000000 0.000000000 29.052412360 0.000000000 0.000000000 0.034420550
length of vectors
11.086898820 11.086898813 29.052412360 0.104150000 0.104150000 0.034420550
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.03006552 -0.01735833 0.00000000 0.222
0.03006552 0.01735833 0.00000000 0.222
0.00000000 0.03471667 0.00000000 0.222
-0.03006552 0.05207500 0.00000000 0.222
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.33333333 -0.00000000 0.00000000 0.222
0.33333333 0.33333333 0.00000000 0.222
0.00000000 0.33333333 0.00000000 0.222
-0.33333333 0.33333333 0.00000000 0.222
position of ions in fractional coordinates (direct lattice)
0.66081959 0.66298623 0.00068137
0.41104508 0.91304966 0.00058716
0.41096835 0.66308346 0.00065735
0.16079489 0.91308100 0.00092530
0.91080682 0.41289502 0.00071676
0.91112033 0.16272591 0.00106205
0.66102950 0.41289109 0.00076202
0.16094377 0.16303660 0.00066462
0.91088601 0.91301487 0.00111783
0.91061324 0.66315985 0.00058406
0.66077672 0.91299604 0.00083058
0.16086377 0.66303598 0.00056143
0.66099716 0.16276704 0.00091910
0.41110722 0.41284221 0.00071002
0.41105888 0.16279974 0.00085059
0.16095289 0.41286861 0.00052096
0.74441611 0.74577284 0.07975106
0.74467829 0.49544683 0.07974886
0.49436002 0.74614462 0.07965331
0.99449046 0.49574174 0.07941859
0.49454095 0.99573415 0.07997448
0.24464009 0.24582767 0.07970043
0.24454136 0.99621401 0.07965582
0.99502286 0.24547352 0.07990998
0.49449354 0.49581531 0.07961692
0.24433254 0.74582191 0.07970017
0.24447850 0.49568347 0.07942100
0.99465473 0.74555224 0.07978742
0.74496288 0.24529673 0.07990820
0.74446666 0.99567903 0.08008315
0.49455942 0.24563576 0.07987324
0.99498562 0.99499396 0.08039854
0.32836695 0.32824711 0.15728076
0.07790905 0.57827933 0.15679968
0.07781509 0.32824907 0.15733972
0.82790326 0.57802646 0.15719542
0.57812369 0.07873323 0.15782117
0.57800086 0.82859663 0.15762070
0.32785039 0.07883324 0.15764671
0.82773765 0.82907227 0.15754542
0.57834499 0.57834674 0.15726242
0.57903496 0.32820502 0.15735572
0.32809567 0.57854027 0.15704529
0.82839512 0.32783130 0.15766409
0.32761971 0.82947507 0.15722156
0.07795196 0.07841375 0.15781155
0.07856726 0.82756477 0.15818908
0.82836685 0.07824778 0.15798966
0.41300239 0.40984283 0.23569531
0.41174665 0.16086312 0.23687051
0.16080119 0.40954606 0.23526565
0.66169104 0.16118607 0.23709888
0.16162730 0.66029831 0.23622811
0.91090805 0.91160592 0.23719705
0.90931258 0.66206796 0.23546290
0.66099325 0.91178964 0.23695511
0.16128019 0.16068029 0.23687818
0.91066866 0.41117558 0.23663008
0.91121187 0.16127949 0.23713654
0.66167340 0.41123469 0.23702283
0.41134818 0.91155468 0.23671206
0.41225499 0.66201400 0.23568816
0.16178358 0.91155603 0.23690006
0.66127956 0.66156228 0.23663738
0.58206837 0.35651524 0.33142292
0.46780836 0.55078543 0.30617278
0.24392044 0.50917881 0.33124523
0.10222579 0.64528966 0.33036535
0.40466439 0.56532868 0.33376942
0.15088417 0.55279510 0.31635884
0.59766658 0.34123002 0.36463410
0.34675977 0.45990186 0.39460165
0.46009168 0.48430854 0.38429096
position of ions in cartesian coordinates (Angst):
11.00167029 6.36568632 0.01979544
9.61865945 8.76667941 0.01705841
8.23213386 6.36661988 0.01909760
6.84433464 8.76698032 0.02688220
12.38688555 3.96442650 0.02082361
11.00356170 1.56241872 0.03085511
9.61760789 3.96438877 0.02213852
2.68815237 1.56540182 0.01930881
15.16015241 8.76634537 0.03247566
13.77206967 6.36735334 0.01696835
12.38711163 8.76616457 0.02413035
5.45898649 6.36616400 0.01631090
8.23069942 1.56281363 0.02670207
6.84647389 3.96391944 0.02062779
5.45984027 1.56312761 0.02471169
4.07318449 3.96417293 0.01513514
12.38741980 7.16056496 2.31696068
11.00265709 4.75705070 2.31689677
9.61713418 7.16413462 2.31412081
13.77393417 4.75988229 2.30730163
11.00272696 9.56057754 2.32345157
4.07503308 2.36032328 2.31548976
8.23366688 9.56518493 2.31419373
12.39248771 2.35692290 2.32157769
8.23092673 4.76058867 2.31306359
6.84331588 7.16103610 2.31548220
5.45830443 4.75932281 2.30737164
15.16056718 7.15844686 2.31801703
9.61911799 2.35522545 2.32152598
13.77332247 9.56004830 2.32660870
6.84479956 2.35848065 2.32051031
16.54700318 9.55347058 2.33577154
5.46019227 3.15167653 4.56938550
4.06943173 5.55236995 4.55540896
2.68236001 3.15169534 4.57109843
12.38313988 5.54994201 4.56690616
6.84605250 0.75595996 4.58508571
11.00152022 7.95580058 4.57926157
4.07185215 0.75692021 4.58001723
13.77296343 7.96036745 4.57707451
9.61808805 5.55301719 4.56885267
8.23908981 3.15127240 4.57156326
6.84467198 5.55487537 4.56254452
11.00164897 3.14768411 4.58052216
8.23043933 7.96423495 4.56766559
1.29892812 0.75289246 4.58480623
5.45863037 7.94589314 4.59577438
9.61778203 0.75129890 4.58998075
6.85085854 3.93512079 6.84751734
5.45672995 1.54453308 6.88165973
4.05308422 3.93227134 6.83503468
8.22962837 1.54763389 6.88829443
5.45227553 6.33987816 6.86299646
15.15258632 8.75281729 6.89114651
13.75159655 6.35686952 6.84076527
12.38282466 8.75458128 6.88411757
2.67882014 1.54277763 6.88188256
12.37582215 3.94791724 6.87467466
10.99655844 1.54853087 6.88938855
9.61556457 3.94848478 6.88608500
9.61373254 8.75232530 6.87705638
8.24047022 6.35635142 6.84730961
6.84684255 8.75233827 6.88251823
10.99887634 6.35201421 6.87488674
8.42965718 3.42309400 9.62863534
8.23979490 5.28838627 8.89505786
5.52692801 4.88889880 9.62347301
4.71049732 6.19577206 9.59791038
7.62034386 5.42802381 9.69680682
4.73722898 5.30768219 9.19098747
8.51786012 3.27633241 10.59350023
6.39393300 4.41576438 11.46412985
7.78572960 4.65010600 11.16457944
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 56231
k-point 2 : 0.3333-0.0000 0.0000 plane waves: 56149
k-point 3 : 0.3333 0.3333 0.0000 plane waves: 56149
k-point 4 : 0.0000 0.3333 0.0000 plane waves: 56149
k-point 5 : -0.3333 0.3333 0.0000 plane waves: 56196
maximum and minimum number of plane-waves per node : 3542 3485
maximum number of plane-waves: 56231
maximum index in each direction:
IXMAX= 18 IYMAX= 18 IZMAX= 47
IXMIN= -18 IYMIN= -18 IZMIN= -47
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 80 to avoid them
WARNING: aliasing errors must be expected set NGY to 80 to avoid them
NGZ is ok and might be reduce to 192
parallel 3D FFT for wavefunctions:
minimum data exchange during FFTs selected (reduces bandwidth)
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 106677. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 14248. kBytes
fftplans : 13814. kBytes
grid : 16204. kBytes
one-center: 155. kBytes
wavefun : 32256. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 37 NGY = 37 NGZ = 95
(NGX =144 NGY =144 NGZ =384)
gives a total of 130055 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 674.0000000 magnetization 73.0000000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for augmentation-charges 4615 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.122
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
--------------------------------------- Ionic step 1 -------------------------------------------
--------------------------------------- Iteration 1( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9000
total energy-change (2. order) : 0.4226467E+04 (-0.2538982E+05)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 237,
dipolmoment 0.000000 0.000000 -0.000337 electrons x Angstroem
Tr[quadrupol] -14343.487329
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006170 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65849666
Ewald energy TEWEN = 353901.75179206
-Hartree energ DENC = -404389.17980842
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.93817080
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00046061
eigenvalues EBANDS = 2472.49545312
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4226.46712185 eV
energy without entropy = 4226.46666124 energy(sigma->0) = 4226.46696831
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11024
total energy-change (2. order) :-0.4331137E+04 (-0.3929003E+04)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 237,
dipolmoment 0.000000 0.000000 -0.000337 electrons x Angstroem
Tr[quadrupol] -14343.487329
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006170 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65849666
Ewald energy TEWEN = 353901.75179206
-Hartree energ DENC = -404389.17980842
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.93817080
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00110032
eigenvalues EBANDS = -1858.63964257
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -104.66953477 eV
energy without entropy = -104.66843445 energy(sigma->0) = -104.66916800
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10232
total energy-change (2. order) :-0.3217734E+03 (-0.3014707E+03)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 237,
dipolmoment 0.000000 0.000000 -0.000337 electrons x Angstroem
Tr[quadrupol] -14343.487329
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006170 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65849666
Ewald energy TEWEN = 353901.75179206
-Hartree energ DENC = -404389.17980842
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.93817080
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00625544
eigenvalues EBANDS = -2180.42035078
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.44288723 eV
energy without entropy = -426.44914266 energy(sigma->0) = -426.44497237
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11000
total energy-change (2. order) :-0.8507932E+01 (-0.8402778E+01)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 237,
dipolmoment 0.000000 0.000000 -0.000337 electrons x Angstroem
Tr[quadrupol] -14343.487329
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006170 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65849666
Ewald energy TEWEN = 353901.75179206
-Hartree energ DENC = -404389.17980842
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.93817080
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00964833
eigenvalues EBANDS = -2188.93167605
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.95081960 eV
energy without entropy = -434.96046793 energy(sigma->0) = -434.95403571
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11160
total energy-change (2. order) :-0.2921086E+00 (-0.2912246E+00)
number of electron 674.0000010 magnetization 69.7810241
augmentation part 188.7096726 magnetization 54.6784116
DIPCOR: dipole corrections for dipol
direction 3 min pos 237,
dipolmoment 0.000000 0.000000 -0.000337 electrons x Angstroem
Tr[quadrupol] -14343.487329
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006170 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99451E+01 rms(broyden)= 0.99447E+01
rms(prec ) = 0.10013E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65849666
Ewald energy TEWEN = 353901.75179206
-Hartree energ DENC = -404389.17980842
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.93817080
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00970332
eigenvalues EBANDS = -2189.22383960
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.24292816 eV
energy without entropy = -435.25263148 energy(sigma->0) = -435.24616260
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9686
total energy-change (2. order) : 0.5736523E+02 (-0.1145693E+02)
number of electron 674.0000010 magnetization 66.5415026
augmentation part 198.5342423 magnetization 47.9399336
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 0.148295 electrons x Angstroem
Tr[quadrupol] -14334.048584
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000643 eV
added-field ion interaction 1.269416 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68170E+01 rms(broyden)= 0.68168E+01
rms(prec ) = 0.70310E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0522
1.0522
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.92109991
Ewald energy TEWEN = 353901.75179206
-Hartree energ DENC = -403656.12320480
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 378.51414425
PAW double counting = 52064.22624238 -50355.35383675
entropy T*S EENTRO = 0.00160814
eigenvalues EBANDS = -2784.76617464
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.87769613 eV
energy without entropy = -377.87930427 energy(sigma->0) = -377.87823217
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10082
total energy-change (2. order) :-0.1467077E+03 (-0.1826669E+02)
number of electron 674.0000010 magnetization 63.7137519
augmentation part 193.7488394 magnetization 52.0865350
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -2.224402 electrons x Angstroem
Tr[quadrupol] -14354.435993
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.144756 eV
added-field ion interaction -45.588268 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.94828E+01 rms(broyden)= 0.94826E+01
rms(prec ) = 0.10968E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8513
1.3706 0.3319
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1307.91930348
Ewald energy TEWEN = 353901.75179206
-Hartree energ DENC = -404435.38949593
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.46131276
PAW double counting = 57105.99035699 -55442.21447488
entropy T*S EENTRO = -0.01017871
eigenvalues EBANDS = -2046.04466318
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -524.58541410 eV
energy without entropy = -524.57523539 energy(sigma->0) = -524.58202120
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10142
total energy-change (2. order) : 0.7761089E+02 (-0.8106968E+01)
number of electron 674.0000011 magnetization 62.2833987
augmentation part 199.4800106 magnetization 48.6071887
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 2.094366 electrons x Angstroem
Tr[quadrupol] -14349.273655
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.128326 eV
added-field ion interaction 67.918532 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65597E+01 rms(broyden)= 0.65593E+01
rms(prec ) = 0.82476E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7983
1.6526 0.4918 0.2504
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1421.44253296
Ewald energy TEWEN = 353901.75179206
-Hartree energ DENC = -403943.13571397
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.20203115
PAW double counting = 60122.46660104 -58492.00289023
entropy T*S EENTRO = -0.00403534
eigenvalues EBANDS = -2544.64547324
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.97452226 eV
energy without entropy = -446.97048692 energy(sigma->0) = -446.97317715
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10180
total energy-change (2. order) :-0.5691341E+01 (-0.4474918E+01)
number of electron 674.0000010 magnetization 60.1759835
augmentation part 199.9284322 magnetization 47.4209581
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -2.190913 electrons x Angstroem
Tr[quadrupol] -14337.918268
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.140430 eV
added-field ion interaction -44.901915 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69814E+01 rms(broyden)= 0.69811E+01
rms(prec ) = 0.97596E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8035
2.0737 0.7083 0.3043 0.1278
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1308.60998241
Ewald energy TEWEN = 353901.75179206
-Hartree energ DENC = -403727.53725233
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.69559952
PAW double counting = 61032.96840131 -59411.62338766
entropy T*S EENTRO = 0.01130394
eigenvalues EBANDS = -2644.49293539
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -452.66586283 eV
energy without entropy = -452.67716677 energy(sigma->0) = -452.66963081
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10462
total energy-change (2. order) : 0.5249820E+02 (-0.4622828E+01)
number of electron 674.0000011 magnetization 58.0924775
augmentation part 201.2678389 magnetization 40.0006725
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 1.204492 electrons x Angstroem
Tr[quadrupol] -14348.576066
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.042444 eV
added-field ion interaction 24.685600 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45894E+01 rms(broyden)= 0.45890E+01
rms(prec ) = 0.54614E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7498
2.2789 0.7596 0.3331 0.2711 0.1061
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1378.29548286
Ewald energy TEWEN = 353901.75179206
-Hartree energ DENC = -403929.86032666
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.48534742
PAW double counting = 61988.59268544 -60375.55832364
entropy T*S EENTRO = -0.00034206
eigenvalues EBANDS = -2451.82461440
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.16766567 eV
energy without entropy = -400.16732361 energy(sigma->0) = -400.16755165
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9609
total energy-change (2. order) : 0.2222693E+02 (-0.8238999E+00)
number of electron 674.0000011 magnetization 57.1501059
augmentation part 201.1349603 magnetization 41.5775021
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.239589 electrons x Angstroem
Tr[quadrupol] -14348.803987
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001679 eV
added-field ion interaction 4.910291 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26773E+01 rms(broyden)= 0.26772E+01
rms(prec ) = 0.29896E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7095
1.9917 0.7916 0.7916 0.2867 0.2867 0.1089
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.56093870
Ewald energy TEWEN = 353901.75179206
-Hartree energ DENC = -403985.81655357
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.02379016
PAW double counting = 62612.11286836 -61003.13519649
entropy T*S EENTRO = 0.01065386
eigenvalues EBANDS = -2350.39966580
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.94073940 eV
energy without entropy = -377.95139326 energy(sigma->0) = -377.94429069
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10184
total energy-change (2. order) : 0.1669611E+01 (-0.5867920E+00)
number of electron 674.0000011 magnetization 56.1643086
augmentation part 201.1488673 magnetization 40.8460359
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.209851 electrons x Angstroem
Tr[quadrupol] -14346.851718
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001288 eV
added-field ion interaction 4.926925 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22337E+01 rms(broyden)= 0.22336E+01
rms(prec ) = 0.26458E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6674
1.9199 0.8478 0.8478 0.4125 0.2679 0.2679 0.1084
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.57796347
Ewald energy TEWEN = 353901.75179206
-Hartree energ DENC = -403946.07910299
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.23088830
PAW double counting = 61933.14657142 -60314.89286329
entropy T*S EENTRO = -0.00465430
eigenvalues EBANDS = -2398.95235595
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.27112797 eV
energy without entropy = -376.26647367 energy(sigma->0) = -376.26957654
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10115
total energy-change (2. order) : 0.4475171E+00 (-0.2377299E+00)
number of electron 674.0000011 magnetization 54.8141874
augmentation part 200.9115147 magnetization 38.6654321
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 0.055696 electrons x Angstroem
Tr[quadrupol] -14346.171810
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000091 eV
added-field ion interaction 0.975294 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13643E+01 rms(broyden)= 0.13643E+01
rms(prec ) = 0.14714E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6608
1.9806 0.8882 0.8882 0.6654 0.2795 0.2795 0.1084 0.1969
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.62753018
Ewald energy TEWEN = 353901.75179206
-Hartree energ DENC = -403947.19615482
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.24808292
PAW double counting = 61870.22771460 -60250.28484837
entropy T*S EENTRO = -0.00117787
eigenvalues EBANDS = -2393.14718291
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.82361089 eV
energy without entropy = -375.82243301 energy(sigma->0) = -375.82321826
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10210
total energy-change (2. order) :-0.2508611E+01 (-0.1077159E+00)
number of electron 674.0000010 magnetization 53.1691090
augmentation part 200.8349440 magnetization 36.7773691
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -0.154618 electrons x Angstroem
Tr[quadrupol] -14346.308027
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000699 eV
added-field ion interaction -1.784868 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11341E+01 rms(broyden)= 0.11340E+01
rms(prec ) = 0.12309E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6400
2.0004 0.9671 0.9671 0.6421 0.1085 0.3001 0.3001 0.2371 0.2371
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.86676003
Ewald energy TEWEN = 353901.75179206
-Hartree energ DENC = -403965.45838966
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.84561741
PAW double counting = 62017.21565551 -60398.16517143
entropy T*S EENTRO = -0.00998769
eigenvalues EBANDS = -2371.32913100
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.33222145 eV
energy without entropy = -378.32223376 energy(sigma->0) = -378.32889222
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10521
total energy-change (2. order) :-0.4802685E+01 (-0.1060296E+00)
number of electron 674.0000010 magnetization 50.8242092
augmentation part 200.7498233 magnetization 34.2127493
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.222600 electrons x Angstroem
Tr[quadrupol] -14346.522132
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001450 eV
added-field ion interaction -3.897948 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11821E+01 rms(broyden)= 0.11821E+01
rms(prec ) = 0.14096E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6625
1.9919 1.0785 1.0785 0.5833 0.5156 0.5156 0.2763 0.2763 0.1085 0.2005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.75292984
Ewald energy TEWEN = 353901.75179206
-Hartree energ DENC = -403985.65048920
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.23268504
PAW double counting = 62037.14876955 -60417.42635363
entropy T*S EENTRO = 0.00245156
eigenvalues EBANDS = -2351.89732495
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.13490641 eV
energy without entropy = -383.13735798 energy(sigma->0) = -383.13572360
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11458
total energy-change (2. order) :-0.5254039E+01 (-0.2284628E+00)
number of electron 674.0000010 magnetization 47.4684077
augmentation part 200.4014264 magnetization 31.9769045
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.099046 electrons x Angstroem
Tr[quadrupol] -14347.203305
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000287 eV
added-field ion interaction -1.438880 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.96774E+00 rms(broyden)= 0.96771E+00
rms(prec ) = 0.10499E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7331
1.9877 1.4174 1.4174 0.9938 0.5726 0.5726 0.2795 0.2795 0.1085 0.2339
0.2013
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.21316041
Ewald energy TEWEN = 353901.75179206
-Hartree energ DENC = -404016.23639327
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.26809589
PAW double counting = 61941.72818952 -60319.73762180
entropy T*S EENTRO = 0.00791522
eigenvalues EBANDS = -2328.33471666
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.38894531 eV
energy without entropy = -388.39686053 energy(sigma->0) = -388.39158371
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11388
total energy-change (2. order) :-0.5845411E+01 (-0.1790178E+00)
number of electron 674.0000010 magnetization 46.1770714
augmentation part 200.1507249 magnetization 31.4600406
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 0.064108 electrons x Angstroem
Tr[quadrupol] -14348.004054
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000120 eV
added-field ion interaction 0.931313 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.83470E+00 rms(broyden)= 0.83467E+00
rms(prec ) = 0.88217E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7085
2.0297 1.4532 1.4532 1.0157 0.5142 0.5142 0.4222 0.1085 0.2789 0.2789
0.2007 0.2331
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.58351958
Ewald energy TEWEN = 353901.75179206
-Hartree energ DENC = -404047.77892073
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.45499499
PAW double counting = 61865.56936512 -60241.80625096
entropy T*S EENTRO = -0.00145873
eigenvalues EBANDS = -2302.95803075
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -394.23435612 eV
energy without entropy = -394.23289739 energy(sigma->0) = -394.23386987
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10113
total energy-change (2. order) :-0.1024295E+01 (-0.2581380E-01)
number of electron 674.0000010 magnetization 43.1989151
augmentation part 200.1188373 magnetization 28.6906252
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 0.056470 electrons x Angstroem
Tr[quadrupol] -14348.066119
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000093 eV
added-field ion interaction 0.651869 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71517E+00 rms(broyden)= 0.71517E+00
rms(prec ) = 0.74543E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7279
2.0205 1.8312 1.2124 0.8970 0.7281 0.7281 0.6614 0.1085 0.2784 0.2784
0.2926 0.2277 0.1989
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.30410323
Ewald energy TEWEN = 353901.75179206
-Hartree energ DENC = -404051.75723294
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 356.82549029
PAW double counting = 61858.97103088 -60235.09032665
entropy T*S EENTRO = -0.00321330
eigenvalues EBANDS = -2299.21092811
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -395.25865122 eV
energy without entropy = -395.25543792 energy(sigma->0) = -395.25758012
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11376
total energy-change (2. order) :-0.2850498E+01 (-0.7277091E-01)
number of electron 674.0000010 magnetization 40.2493040
augmentation part 200.1515071 magnetization 26.7013143
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 0.021998 electrons x Angstroem
Tr[quadrupol] -14347.999267
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000014 eV
added-field ion interaction 0.122672 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67662E+00 rms(broyden)= 0.67661E+00
rms(prec ) = 0.70450E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7527
2.2985 2.2985 0.9269 0.9269 0.8480 0.8480 0.6566 0.1085 0.3847 0.2794
0.2794 0.2599 0.2010 0.2214
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.77498538
Ewald energy TEWEN = 353901.75179206
-Hartree energ DENC = -404049.28330319
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 355.06666285
PAW double counting = 61808.87380870 -60184.55470025
entropy T*S EENTRO = -0.00658175
eigenvalues EBANDS = -2302.68244625
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -398.10914914 eV
energy without entropy = -398.10256739 energy(sigma->0) = -398.10695522
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11686
total energy-change (2. order) :-0.2448655E+01 (-0.7311506E-01)
number of electron 674.0000010 magnetization 39.3796387
augmentation part 200.1640416 magnetization 26.9435624
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.018647 electrons x Angstroem
Tr[quadrupol] -14347.984156
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000010 eV
added-field ion interaction -0.604707 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62729E+00 rms(broyden)= 0.62728E+00
rms(prec ) = 0.66841E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7199
2.3155 2.3155 0.9538 0.9538 0.8750 0.8750 0.5830 0.3851 0.1085 0.2800
0.2800 0.2629 0.2142 0.2142 0.1822
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.04760988
Ewald energy TEWEN = 353901.75179206
-Hartree energ DENC = -404046.00648222
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.53176533
PAW double counting = 61746.14369856 -60121.19748875
entropy T*S EENTRO = -0.01754065
eigenvalues EBANDS = -2306.76179118
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.55780367 eV
energy without entropy = -400.54026302 energy(sigma->0) = -400.55195679
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10456
total energy-change (2. order) :-0.6354232E+00 (-0.8770553E-02)
number of electron 674.0000010 magnetization 37.8467753
augmentation part 200.1603038 magnetization 25.7899666
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.030389 electrons x Angstroem
Tr[quadrupol] -14348.027674
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000027 eV
added-field ion interaction -1.438848 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59572E+00 rms(broyden)= 0.59572E+00
rms(prec ) = 0.63191E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7349
2.4380 2.2361 0.9993 0.9993 0.9198 0.9198 0.5903 0.5059 0.5059 0.1085
0.2788 0.2788 0.3136 0.2465 0.2004 0.2171
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.21345250
Ewald energy TEWEN = 353901.75179206
-Hartree energ DENC = -404045.08989288
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.03870511
PAW double counting = 61737.08224364 -60112.07179487
entropy T*S EENTRO = -0.02131000
eigenvalues EBANDS = -2307.04705578
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.19322690 eV
energy without entropy = -401.17191690 energy(sigma->0) = -401.18612357
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11328
total energy-change (2. order) :-0.1272762E+01 (-0.1933781E-01)
number of electron 674.0000010 magnetization 32.3435986
augmentation part 200.1404725 magnetization 20.9731359
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.018631 electrons x Angstroem
Tr[quadrupol] -14348.205328
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000010 eV
added-field ion interaction -0.882133 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56322E+00 rms(broyden)= 0.56322E+00
rms(prec ) = 0.58548E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8253
3.4018 1.9505 1.4464 1.4464 0.9924 0.9924 0.6607 0.6106 0.6106 0.1085
0.3485 0.2792 0.2792 0.2620 0.2307 0.1995 0.2108
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.77018404
Ewald energy TEWEN = 353901.75179206
-Hartree energ DENC = -404045.80569768
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 351.98061879
PAW double counting = 61741.10634392 -60116.26259981
entropy T*S EENTRO = -0.02134748
eigenvalues EBANDS = -2306.93591623
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.46598908 eV
energy without entropy = -402.44464160 energy(sigma->0) = -402.45887325
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14241
total energy-change (2. order) :-0.3952090E+01 (-0.1654734E+00)
number of electron 674.0000010 magnetization 27.5444045
augmentation part 200.0649314 magnetization 18.2692978
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.018730 electrons x Angstroem
Tr[quadrupol] -14348.694631
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000010 eV
added-field ion interaction 0.886838 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48678E+00 rms(broyden)= 0.48677E+00
rms(prec ) = 0.49948E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9076
5.0113 2.0294 1.5373 1.5373 0.9497 0.9497 0.7399 0.6256 0.6256 0.4580
0.1085 0.2787 0.2787 0.3183 0.2565 0.2274 0.2020 0.2020
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.53915497
Ewald energy TEWEN = 353901.75179206
-Hartree energ DENC = -404044.16856904
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.66933454
PAW double counting = 61743.75106334 -60119.59191016
entropy T*S EENTRO = -0.01257066
eigenvalues EBANDS = -2310.30700730
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.41807894 eV
energy without entropy = -406.40550828 energy(sigma->0) = -406.41388872
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14083
total energy-change (2. order) :-0.3514716E+01 (-0.1104676E+00)
number of electron 674.0000010 magnetization 24.2782981
augmentation part 200.0084063 magnetization 17.0955001
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.017716 electrons x Angstroem
Tr[quadrupol] -14348.668471
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000009 eV
added-field ion interaction 0.733106 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57625E+00 rms(broyden)= 0.57624E+00
rms(prec ) = 0.60405E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9443
6.1447 2.0722 1.5769 1.5769 0.9590 0.9590 0.7532 0.6497 0.6497 0.4533
0.1085 0.3533 0.2788 0.2788 0.2576 0.2576 0.2172 0.2004 0.1942
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.38542348
Ewald energy TEWEN = 353901.75179206
-Hartree energ DENC = -404029.61939035
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.64808100
PAW double counting = 61684.43681544 -60060.47285971
entropy T*S EENTRO = -0.02575219
eigenvalues EBANDS = -2324.98753828
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.93279525 eV
energy without entropy = -409.90704306 energy(sigma->0) = -409.92421119
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12812
total energy-change (2. order) :-0.1874488E+01 (-0.4757191E-01)
number of electron 674.0000010 magnetization 21.8888798
augmentation part 200.0119532 magnetization 16.1682155
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.009095 electrons x Angstroem
Tr[quadrupol] -14348.352412
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000002 eV
added-field ion interaction -0.349202 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59342E+00 rms(broyden)= 0.59341E+00
rms(prec ) = 0.63497E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9359
6.6079 2.0814 1.6143 1.6143 0.9760 0.9760 0.7073 0.6724 0.6724 0.3752
0.3752 0.1085 0.2806 0.2806 0.2977 0.2754 0.2248 0.2050 0.1983 0.1748
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.30312255
Ewald energy TEWEN = 353901.75179206
-Hartree energ DENC = -404011.96516550
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.97701242
PAW double counting = 61627.69955230 -60003.84743746
entropy T*S EENTRO = -0.02981326
eigenvalues EBANDS = -2341.64697972
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.80728329 eV
energy without entropy = -411.77747003 energy(sigma->0) = -411.79734554
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11479
total energy-change (2. order) :-0.8480771E+00 (-0.1737925E-01)
number of electron 674.0000010 magnetization 20.9273361
augmentation part 200.0182642 magnetization 16.4148218
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.016482 electrons x Angstroem
Tr[quadrupol] -14348.155440
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000008 eV
added-field ion interaction -0.583668 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60587E+00 rms(broyden)= 0.60586E+00
rms(prec ) = 0.64698E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9012
6.5263 2.0863 1.5934 1.5934 0.9655 0.9655 0.7231 0.6603 0.6603 0.2343
0.4307 0.4307 0.1085 0.2795 0.2795 0.3096 0.2638 0.2290 0.1999 0.2070
0.1786
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.06865114
Ewald energy TEWEN = 353901.75179206
-Hartree energ DENC = -403998.80729210
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.14365066
PAW double counting = 61598.79765882 -59975.12117112
entropy T*S EENTRO = -0.02291327
eigenvalues EBANDS = -2354.41636987
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.65536037 eV
energy without entropy = -412.63244710 energy(sigma->0) = -412.64772261
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10406
total energy-change (2. order) :-0.2273326E+00 (-0.2686451E-02)
number of electron 674.0000010 magnetization 21.4812009
augmentation part 200.0232767 magnetization 17.4684727
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.015598 electrons x Angstroem
Tr[quadrupol] -14348.072819
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000007 eV
added-field ion interaction -0.552386 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61204E+00 rms(broyden)= 0.61204E+00
rms(prec ) = 0.65082E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9003
6.4336 2.0766 1.5708 1.5708 0.9261 0.9552 0.9552 0.7098 0.6597 0.6597
0.4720 0.4720 0.1085 0.2790 0.2790 0.3243 0.2914 0.2456 0.2328 0.2011
0.2054 0.1777
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.09993426
Ewald energy TEWEN = 353901.75179206
-Hartree energ DENC = -403993.62294380
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.89484517
PAW double counting = 61591.27646263 -59967.70256081
entropy T*S EENTRO = -0.01675572
eigenvalues EBANDS = -2359.51410012
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.88269302 eV
energy without entropy = -412.86593730 energy(sigma->0) = -412.87710778
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10105
total energy-change (2. order) : 0.1058462E+00 (-0.6034571E-03)
number of electron 674.0000010 magnetization 22.6457968
augmentation part 200.0267893 magnetization 18.3285601
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.015392 electrons x Angstroem
Tr[quadrupol] -14348.129871
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000007 eV
added-field ion interaction -0.499141 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60550E+00 rms(broyden)= 0.60550E+00
rms(prec ) = 0.64431E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8955
6.3577 2.0669 1.5099 1.5669 1.5669 0.9571 0.9571 0.6968 0.6728 0.6728
0.4873 0.4873 0.1085 0.3601 0.2786 0.2786 0.3089 0.2451 0.2385 0.2081
0.2023 0.1923 0.1766
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.15317875
Ewald energy TEWEN = 353901.75179206
-Hartree energ DENC = -403996.47754571
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.01111264
PAW double counting = 61597.93020038 -59974.34086077
entropy T*S EENTRO = -0.02069546
eigenvalues EBANDS = -2356.73466201
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.77684680 eV
energy without entropy = -412.75615134 energy(sigma->0) = -412.76994831
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10610
total energy-change (2. order) : 0.1642644E+00 (-0.1354999E-02)
number of electron 674.0000010 magnetization 26.7473892
augmentation part 200.0335903 magnetization 21.7704580
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.019419 electrons x Angstroem
Tr[quadrupol] -14348.229374
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000011 eV
added-field ion interaction -0.629736 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58019E+00 rms(broyden)= 0.58019E+00
rms(prec ) = 0.61638E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9918
6.2422 3.8904 2.0461 1.5789 1.5789 1.0125 1.0125 0.6686 0.6686 0.7090
0.6645 0.6645 0.4928 0.1085 0.3578 0.2790 0.2790 0.2975 0.2585 0.2315
0.2004 0.2071 0.1819 0.1728
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.02257995
Ewald energy TEWEN = 353901.75179206
-Hartree energ DENC = -404001.35998354
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.19982744
PAW double counting = 61614.05264480 -59990.50582484
entropy T*S EENTRO = -0.02754811
eigenvalues EBANDS = -2351.69670348
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.61258240 eV
energy without entropy = -412.58503429 energy(sigma->0) = -412.60339969
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14211
total energy-change (2. order) : 0.3496155E+00 (-0.9974885E-02)
number of electron 674.0000010 magnetization 33.8143676
augmentation part 200.0581030 magnetization 26.4057945
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.024260 electrons x Angstroem
Tr[quadrupol] -14348.532197
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000017 eV
added-field ion interaction -0.714335 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49411E+00 rms(broyden)= 0.49410E+00
rms(prec ) = 0.51687E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1433
7.7015 6.4052 2.0453 1.6109 1.6109 1.1038 1.1038 0.7528 0.7528 0.7329
0.6379 0.6379 0.4801 0.4801 0.1085 0.2790 0.2790 0.3272 0.2904 0.2559
0.2315 0.2005 0.2065 0.1792 0.1702
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.93797462
Ewald energy TEWEN = 353901.75179206
-Hartree energ DENC = -404012.26097732
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.73946302
PAW double counting = 61656.95021977 -60033.72012658
entropy T*S EENTRO = -0.02561772
eigenvalues EBANDS = -2340.58632810
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.26296695 eV
energy without entropy = -412.23734922 energy(sigma->0) = -412.25442770
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15905
total energy-change (2. order) : 0.7073705E+00 (-0.3038607E-01)
number of electron 674.0000010 magnetization 33.4177157
augmentation part 200.0865763 magnetization 23.4317846
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.044652 electrons x Angstroem
Tr[quadrupol] -14348.717370
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000058 eV
added-field ion interaction -1.314796 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64356E+00 rms(broyden)= 0.64354E+00
rms(prec ) = 0.65684E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0953
7.5660 6.4212 2.0458 1.6103 1.6103 1.1029 1.1029 0.7525 0.7525 0.7348
0.6381 0.6381 0.4791 0.4791 0.1085 0.2790 0.2790 0.3270 0.2904 0.2559
0.2315 0.2005 0.2065 0.1792 0.1702 0.0158
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.33747275
Ewald energy TEWEN = 353901.75179206
-Hartree energ DENC = -404018.64455284
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.10816874
PAW double counting = 61707.23578125 -60084.61112794
entropy T*S EENTRO = -0.00497590
eigenvalues EBANDS = -2333.67878789
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.55559646 eV
energy without entropy = -411.55062056 energy(sigma->0) = -411.55393783
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10470
total energy-change (2. order) :-0.6176347E+00 (-0.3442504E-03)
number of electron 674.0000010 magnetization 19.7378395
augmentation part 200.0832009 magnetization 9.8329442
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.046836 electrons x Angstroem
Tr[quadrupol] -14348.679443
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000064 eV
added-field ion interaction -1.518857 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62792E+00 rms(broyden)= 0.62792E+00
rms(prec ) = 0.64147E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0615
9.0054 2.2822 2.2822 2.1368 1.6750 1.6750 1.0894 1.0894 0.7268 0.7268
0.7576 0.6306 0.6306 0.5605 0.5605 0.1085 0.3523 0.2789 0.2789 0.3046
0.2604 0.2604 0.2311 0.2005 0.2065 0.1795 0.1702
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.13340620
Ewald energy TEWEN = 353901.75179206
-Hartree energ DENC = -404017.76743633
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.46321702
PAW double counting = 61703.14983100 -60080.47898718
entropy T*S EENTRO = -0.00611117
eigenvalues EBANDS = -2334.36957610
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.17323119 eV
energy without entropy = -412.16712002 energy(sigma->0) = -412.17119414
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17552
total energy-change (2. order) :-0.9366238E+00 (-0.6121509E-01)
number of electron 674.0000010 magnetization 12.9969288
augmentation part 200.1325606 magnetization 8.3321788
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.031001 electrons x Angstroem
Tr[quadrupol] -14347.490490
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000028 eV
added-field ion interaction 0.820332 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59272E+00 rms(broyden)= 0.59268E+00
rms(prec ) = 0.61948E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1659
11.7256 2.6963 2.6963 2.1181 1.6993 1.6993 1.1336 1.1336 0.7046 0.7046
0.6947 0.6947 0.6363 0.6363 0.5591 0.1085 0.3619 0.2790 0.2790 0.3171
0.2779 0.2614 0.2390 0.2318 0.2005 0.2065 0.1793 0.1703
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.47263089
Ewald energy TEWEN = 353901.75179206
-Hartree energ DENC = -403961.41479001
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.81609892
PAW double counting = 61533.38970108 -59910.13103558
entropy T*S EENTRO = -0.02759338
eigenvalues EBANDS = -2392.91729228
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.10985499 eV
energy without entropy = -413.08226161 energy(sigma->0) = -413.10065720
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16413
total energy-change (2. order) : 0.5445562E+00 (-0.1842834E-01)
number of electron 674.0000010 magnetization 5.7541928
augmentation part 200.1394832 magnetization 3.7631160
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 0.075512 electrons x Angstroem
Tr[quadrupol] -14346.792249
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000167 eV
added-field ion interaction 1.322287 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56826E+00 rms(broyden)= 0.56825E+00
rms(prec ) = 0.59854E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2492
14.8343 2.7709 2.7709 2.0871 1.7208 1.7208 1.1598 1.1598 0.7160 0.7160
0.6895 0.6895 0.6239 0.6239 0.4949 0.4467 0.1085 0.3566 0.2790 0.2790
0.2986 0.2690 0.2529 0.2314 0.2005 0.2065 0.1789 0.1728 0.1687
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.97444781
Ewald energy TEWEN = 353901.75179206
-Hartree energ DENC = -403929.64658907
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.12820963
PAW double counting = 61487.39719649 -59864.42076516
entropy T*S EENTRO = -0.00244079
eigenvalues EBANDS = -2424.69778309
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.56529881 eV
energy without entropy = -412.56285802 energy(sigma->0) = -412.56448521
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15946
total energy-change (2. order) :-0.3928249E+00 (-0.1669063E-01)
number of electron 674.0000010 magnetization 2.7322361
augmentation part 200.1631304 magnetization 1.8084665
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 0.097745 electrons x Angstroem
Tr[quadrupol] -14345.999163
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000280 eV
added-field ion interaction 0.545068 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29998E+00 rms(broyden)= 0.29996E+00
rms(prec ) = 0.31165E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2521
16.0181 2.7456 2.7456 2.0845 1.7155 1.7155 1.1688 1.1688 0.6855 0.6855
0.6945 0.6945 0.6126 0.6126 0.5014 0.5014 0.3562 0.1085 0.2790 0.2790
0.2936 0.2720 0.2447 0.2321 0.2064 0.2005 0.1788 0.1706 0.1959 0.1959
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.19711555
Ewald energy TEWEN = 353901.75179206
-Hartree energ DENC = -403900.00393033
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.51607407
PAW double counting = 61460.33966822 -59837.71703331
entropy T*S EENTRO = 0.01091689
eigenvalues EBANDS = -2453.00336019
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.95812373 eV
energy without entropy = -412.96904062 energy(sigma->0) = -412.96176269
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13823
total energy-change (2. order) :-0.6166036E+00 (-0.3397350E-02)
number of electron 674.0000010 magnetization 3.5030426
augmentation part 200.1781135 magnetization 3.1868706
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 0.101738 electrons x Angstroem
Tr[quadrupol] -14345.764337
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000303 eV
added-field ion interaction 1.477989 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27296E+00 rms(broyden)= 0.27296E+00
rms(prec ) = 0.27932E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2460
16.1511 2.8259 2.8259 2.0462 1.7048 1.7048 1.1625 1.1625 0.6299 0.6299
0.6775 0.6775 0.6299 0.6299 0.6178 0.6178 0.5349 0.4081 0.1085 0.3460
0.2790 0.2790 0.2988 0.2649 0.2552 0.2313 0.2005 0.2065 0.1794 0.1703
0.1695
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.13001325
Ewald energy TEWEN = 353901.75179206
-Hartree energ DENC = -403886.81010709
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.82675370
PAW double counting = 61460.29803660 -59837.80817543
entropy T*S EENTRO = 0.00366015
eigenvalues EBANDS = -2466.91733385
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.57472731 eV
energy without entropy = -413.57838745 energy(sigma->0) = -413.57594736
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11353
total energy-change (2. order) :-0.4009838E+00 (-0.1025815E-02)
number of electron 674.0000010 magnetization 4.5715301
augmentation part 200.1755288 magnetization 4.1522368
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.096277 electrons x Angstroem
Tr[quadrupol] -14345.723383
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000271 eV
added-field ion interaction 1.973165 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23744E+00 rms(broyden)= 0.23744E+00
rms(prec ) = 0.24818E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2907
17.3202 2.9449 2.9449 1.8616 1.8616 1.7341 1.1217 1.1217 1.0797 1.0797
0.6560 0.6560 0.6554 0.6554 0.6675 0.6675 0.4985 0.4985 0.1085 0.3569
0.2790 0.2790 0.3059 0.2787 0.2570 0.2570 0.2313 0.2005 0.2065 0.1794
0.1699 0.1692
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.62522141
Ewald energy TEWEN = 353901.75179206
-Hartree energ DENC = -403886.85525010
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.41328267
PAW double counting = 61491.73584929 -59869.40805005
entropy T*S EENTRO = 0.00377789
eigenvalues EBANDS = -2467.19296760
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.97571112 eV
energy without entropy = -413.97948900 energy(sigma->0) = -413.97697041
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13792
total energy-change (2. order) :-0.1262509E+01 (-0.3295714E-02)
number of electron 674.0000010 magnetization 2.8109770
augmentation part 200.1764732 magnetization 2.2348001
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.095174 electrons x Angstroem
Tr[quadrupol] -14345.412166
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000265 eV
added-field ion interaction 2.234527 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15865E+00 rms(broyden)= 0.15865E+00
rms(prec ) = 0.16464E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3303
19.2340 2.7946 2.7946 2.0516 2.0516 1.5214 1.2930 1.2930 1.0748 1.0748
0.7023 0.7023 0.6565 0.6565 0.6128 0.6128 0.5502 0.5502 0.1085 0.3952
0.3585 0.2790 0.2790 0.3045 0.2806 0.2580 0.2521 0.2313 0.2005 0.2065
0.1794 0.1700 0.1692
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.88658885
Ewald energy TEWEN = 353901.75179206
-Hartree energ DENC = -403875.40699381
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.99054262
PAW double counting = 61575.72527446 -59954.16417293
entropy T*S EENTRO = 0.00427232
eigenvalues EBANDS = -2477.97615678
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.23821988 eV
energy without entropy = -415.24249220 energy(sigma->0) = -415.23964399
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13163
total energy-change (2. order) :-0.5781554E+00 (-0.2501218E-02)
number of electron 674.0000010 magnetization 1.4423758
augmentation part 200.2056512 magnetization 1.2003850
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 0.117271 electrons x Angstroem
Tr[quadrupol] -14344.844549
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000402 eV
added-field ion interaction 2.053530 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11132E+00 rms(broyden)= 0.11132E+00
rms(prec ) = 0.11747E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3616
20.8950 2.6712 2.6712 2.1095 2.1095 1.5389 1.3862 1.3862 1.1351 1.1351
0.7652 0.7652 0.6597 0.6597 0.6129 0.6129 0.6194 0.4861 0.4861 0.1085
0.3653 0.2790 0.2790 0.3292 0.2971 0.2730 0.2526 0.2491 0.2313 0.2005
0.2065 0.1794 0.1700 0.1691
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.70545453
Ewald energy TEWEN = 353901.75179206
-Hartree energ DENC = -403854.41208075
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.24701063
PAW double counting = 61587.68422670 -59966.51403683
entropy T*S EENTRO = -0.00015618
eigenvalues EBANDS = -2498.22921875
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.81637528 eV
energy without entropy = -415.81621910 energy(sigma->0) = -415.81632322
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12173
total energy-change (2. order) :-0.2685920E+00 (-0.1364544E-02)
number of electron 674.0000010 magnetization 0.8754227
augmentation part 200.2264207 magnetization 0.8874718
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.149748 electrons x Angstroem
Tr[quadrupol] -14344.669565
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000656 eV
added-field ion interaction 7.090152 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11366E+00 rms(broyden)= 0.11366E+00
rms(prec ) = 0.12436E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3642
21.7960 2.5871 2.5871 2.1072 2.1072 1.6322 1.4447 1.4447 1.1820 1.1820
0.8067 0.8067 0.6705 0.6705 0.5972 0.5972 0.6180 0.5286 0.5286 0.3928
0.1085 0.3573 0.2790 0.2790 0.3014 0.2778 0.2536 0.2536 0.2313 0.2065
0.2005 0.1794 0.1935 0.1700 0.1691
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.74182340
Ewald energy TEWEN = 353901.75179206
-Hartree energ DENC = -403839.54695420
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.89344491
PAW double counting = 61574.57310818 -59953.41265962
entropy T*S EENTRO = -0.00048844
eigenvalues EBANDS = -2518.03566687
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.08496727 eV
energy without entropy = -416.08447883 energy(sigma->0) = -416.08480445
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11338
total energy-change (2. order) :-0.1601051E+00 (-0.8241695E-03)
number of electron 674.0000010 magnetization 0.8667794
augmentation part 200.2303686 magnetization 0.9778021
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.168109 electrons x Angstroem
Tr[quadrupol] -14344.548133
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000827 eV
added-field ion interaction 10.467424 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.91314E-01 rms(broyden)= 0.91313E-01
rms(prec ) = 0.10233E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3571
22.2211 2.5241 2.5241 2.2353 2.2353 1.7727 1.2946 1.2946 1.2162 1.2162
0.8710 0.8710 0.6805 0.6805 0.5962 0.5962 0.6139 0.6139 0.5659 0.4787
0.1085 0.3617 0.2790 0.2790 0.3184 0.3024 0.2706 0.2547 0.2519 0.2313
0.2065 0.2005 0.1794 0.1685 0.1700 0.1700
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.11892452
Ewald energy TEWEN = 353901.75179206
-Hartree energ DENC = -403830.52534410
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.70550939
PAW double counting = 61566.58150203 -59945.31192364
entropy T*S EENTRO = -0.00053383
eigenvalues EBANDS = -2530.51563208
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.24507234 eV
energy without entropy = -416.24453851 energy(sigma->0) = -416.24489439
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11647
total energy-change (2. order) :-0.1983324E+00 (-0.1066444E-02)
number of electron 674.0000010 magnetization 0.9468236
augmentation part 200.2169891 magnetization 1.0416969
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.163013 electrons x Angstroem
Tr[quadrupol] -14344.189554
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000777 eV
added-field ion interaction 10.636450 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67671E-01 rms(broyden)= 0.67670E-01
rms(prec ) = 0.70642E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3575
22.4213 2.5190 2.5190 2.3905 2.3905 2.1356 1.3087 1.3087 1.0357 1.0357
1.0308 0.8000 0.7403 0.7403 0.7111 0.7111 0.6125 0.6125 0.6200 0.4358
0.4358 0.1085 0.3590 0.2790 0.2790 0.3074 0.2792 0.2729 0.2529 0.2529
0.2313 0.2005 0.2065 0.1794 0.1699 0.1692 0.1656
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.28799935
Ewald energy TEWEN = 353901.75179206
-Hartree energ DENC = -403821.35908787
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.50746410
PAW double counting = 61569.50570279 -59948.06204608
entropy T*S EENTRO = -0.00140708
eigenvalues EBANDS = -2540.02445529
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.44340470 eV
energy without entropy = -416.44199762 energy(sigma->0) = -416.44293567
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12178
total energy-change (2. order) :-0.8112107E-01 (-0.1472264E-02)
number of electron 674.0000010 magnetization 1.1438109
augmentation part 200.1991692 magnetization 1.1879995
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.158615 electrons x Angstroem
Tr[quadrupol] -14343.726880
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000736 eV
added-field ion interaction 10.349518 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56787E-01 rms(broyden)= 0.56785E-01
rms(prec ) = 0.59768E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3556
22.5825 2.5229 2.5229 2.4950 2.3938 2.3938 1.3027 1.3027 1.2504 1.0686
1.0686 0.8580 0.7708 0.7708 0.6541 0.6541 0.6292 0.6292 0.6358 0.4822
0.4822 0.1085 0.3511 0.3511 0.2790 0.2790 0.3010 0.2872 0.2593 0.2524
0.2524 0.2313 0.2005 0.2065 0.1794 0.1700 0.1692 0.1655
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.00110942
Ewald energy TEWEN = 353901.75179206
-Hartree energ DENC = -403809.45391651
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.43994193
PAW double counting = 61572.10848917 -59950.42281361
entropy T*S EENTRO = -0.00174120
eigenvalues EBANDS = -2551.89802035
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.52452577 eV
energy without entropy = -416.52278458 energy(sigma->0) = -416.52394537
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11495
total energy-change (2. order) :-0.2646968E-01 (-0.8509261E-03)
number of electron 674.0000010 magnetization 1.2063545
augmentation part 200.1968410 magnetization 1.1752461
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.159013 electrons x Angstroem
Tr[quadrupol] -14343.390571
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000740 eV
added-field ion interaction 9.901029 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57403E-01 rms(broyden)= 0.57402E-01
rms(prec ) = 0.60692E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3572
22.7795 3.1223 2.5234 2.5234 2.1779 2.1779 1.6577 1.3272 1.3272 1.0811
1.0811 0.8092 0.8092 0.8638 0.6554 0.6554 0.5895 0.5895 0.6030 0.5896
0.5896 0.3997 0.1085 0.3637 0.2790 0.2790 0.3111 0.3018 0.2765 0.2545
0.2545 0.2313 0.2473 0.2005 0.2065 0.1794 0.1700 0.1692 0.1654
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.55261655
Ewald energy TEWEN = 353901.75179206
-Hartree energ DENC = -403799.94263544
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.40547636
PAW double counting = 61572.61377237 -59950.81535804
entropy T*S EENTRO = -0.00146075
eigenvalues EBANDS = -2561.06583187
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.55099545 eV
energy without entropy = -416.54953470 energy(sigma->0) = -416.55050854
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11405
total energy-change (2. order) :-0.3428320E-02 (-0.6702822E-03)
number of electron 674.0000010 magnetization 0.6902470
augmentation part 200.2033500 magnetization 0.6112613
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.157492 electrons x Angstroem
Tr[quadrupol] -14343.033863
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000726 eV
added-field ion interaction 9.336403 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56345E-01 rms(broyden)= 0.56344E-01
rms(prec ) = 0.60446E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3658
23.0263 3.6592 2.5276 2.5276 2.0813 2.0813 2.0055 1.3571 1.3571 1.0902
1.0902 0.8487 0.8487 0.8333 0.6799 0.6799 0.6848 0.6848 0.6033 0.6033
0.5024 0.5024 0.1085 0.3744 0.3657 0.2790 0.2790 0.3060 0.2964 0.2744
0.2005 0.2065 0.2313 0.2554 0.2518 0.2455 0.1794 0.1700 0.1692 0.1654
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.98800404
Ewald energy TEWEN = 353901.75179206
-Hartree energ DENC = -403789.21495634
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.37004324
PAW double counting = 61574.83413280 -59953.03695334
entropy T*S EENTRO = -0.00120308
eigenvalues EBANDS = -2571.19591647
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.55442377 eV
energy without entropy = -416.55322070 energy(sigma->0) = -416.55402275
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11877
total energy-change (2. order) :-0.1126138E+00 (-0.7497266E-03)
number of electron 674.0000010 magnetization -0.2363090
augmentation part 200.2115138 magnetization -0.2543534
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.146656 electrons x Angstroem
Tr[quadrupol] -14342.580286
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000629 eV
added-field ion interaction 7.818920 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.34549E-01 rms(broyden)= 0.34548E-01
rms(prec ) = 0.37405E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3922
23.5292 4.4075 2.5478 2.5478 2.1972 2.1972 2.0719 1.3367 1.3367 1.0306
1.0306 1.0482 0.8681 0.8681 0.8079 0.8079 0.6998 0.6998 0.6002 0.6002
0.5815 0.4964 0.4558 0.1085 0.3511 0.3511 0.2790 0.2790 0.3046 0.2938
0.2721 0.2005 0.2065 0.2313 0.2545 0.2525 0.2442 0.1794 0.1700 0.1692
0.1654
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.47061756
Ewald energy TEWEN = 353901.75179206
-Hartree energ DENC = -403776.34196952
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.21753050
PAW double counting = 61574.97433706 -59953.18836603
entropy T*S EENTRO = -0.00106679
eigenvalues EBANDS = -2582.50054575
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.66703760 eV
energy without entropy = -416.66597081 energy(sigma->0) = -416.66668201
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12396
total energy-change (2. order) :-0.1972742E+00 (-0.1024197E-02)
number of electron 674.0000010 magnetization -0.4835153
augmentation part 200.2182227 magnetization -0.3726853
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.133667 electrons x Angstroem
Tr[quadrupol] -14342.124100
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000523 eV
added-field ion interaction 6.727580 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.43308E-01 rms(broyden)= 0.43307E-01
rms(prec ) = 0.47353E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4205
23.8068 5.7919 2.5533 2.5533 2.3218 2.1105 2.1105 1.3277 1.3277 1.4202
1.0297 1.0297 0.8032 0.8032 0.8687 0.8687 0.6836 0.6836 0.5991 0.5991
0.6466 0.5227 0.4472 0.4472 0.1085 0.3602 0.2790 0.2790 0.3378 0.2982
0.2982 0.2706 0.2005 0.2065 0.2313 0.2537 0.2537 0.2440 0.1794 0.1700
0.1692 0.1654
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.37938441
Ewald energy TEWEN = 353901.75179206
-Hartree energ DENC = -403762.93036290
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.99800663
PAW double counting = 61567.51422983 -59945.64013877
entropy T*S EENTRO = -0.00020597
eigenvalues EBANDS = -2594.88765038
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.86431177 eV
energy without entropy = -416.86410580 energy(sigma->0) = -416.86424312
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11185
total energy-change (2. order) :-0.6301343E-01 (-0.3026980E-03)
number of electron 674.0000010 magnetization -0.4282861
augmentation part 200.2181382 magnetization -0.2895526
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.125887 electrons x Angstroem
Tr[quadrupol] -14341.952174
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000464 eV
added-field ion interaction 5.960433 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46132E-01 rms(broyden)= 0.46131E-01
rms(prec ) = 0.48000E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4472
23.8900 7.4549 2.5521 2.5521 2.4286 2.1247 2.1247 1.3522 1.3522 1.2721
1.2721 0.9963 0.9963 0.8425 0.8425 0.6817 0.6817 0.7115 0.7115 0.6036
0.6036 0.5923 0.4762 0.4762 0.1085 0.3625 0.3625 0.2790 0.2790 0.3104
0.3009 0.2903 0.2005 0.2065 0.2710 0.2313 0.2535 0.2535 0.2437 0.1794
0.1700 0.1692 0.1654
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.61229669
Ewald energy TEWEN = 353901.75179206
-Hartree energ DENC = -403758.59081815
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.93211812
PAW double counting = 61568.89533949 -59947.00550497
entropy T*S EENTRO = 0.00009136
eigenvalues EBANDS = -2598.47327311
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.92732520 eV
energy without entropy = -416.92741656 energy(sigma->0) = -416.92735565
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10930
total energy-change (2. order) :-0.8024319E-01 (-0.1494906E-03)
number of electron 674.0000010 magnetization -0.3159151
augmentation part 200.2164243 magnetization -0.1925119
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.118078 electrons x Angstroem
Tr[quadrupol] -14341.868673
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000408 eV
added-field ion interaction 5.238387 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33315E-01 rms(broyden)= 0.33314E-01
rms(prec ) = 0.34988E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4599
23.8622 8.5774 2.5460 2.5460 2.3541 2.2113 2.2113 1.3714 1.3714 1.3971
1.3971 0.9963 0.9963 0.8656 0.8656 0.6896 0.6896 0.7092 0.7092 0.6056
0.6056 0.6232 0.5134 0.5134 0.1085 0.4107 0.3661 0.2790 0.2790 0.3434
0.3057 0.2910 0.2838 0.2005 0.2065 0.2313 0.2656 0.2546 0.2531 0.2435
0.1794 0.1700 0.1692 0.1654
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.89030583
Ewald energy TEWEN = 353901.75179206
-Hartree energ DENC = -403757.16109388
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.84964732
PAW double counting = 61575.96532441 -59954.12398949
entropy T*S EENTRO = -0.00020410
eigenvalues EBANDS = -2599.12998385
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.00756839 eV
energy without entropy = -417.00736429 energy(sigma->0) = -417.00750035
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10828
total energy-change (2. order) :-0.5662431E-01 (-0.7773032E-04)
number of electron 674.0000010 magnetization -0.1556318
augmentation part 200.2152679 magnetization -0.0556174
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.109920 electrons x Angstroem
Tr[quadrupol] -14341.839027
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000353 eV
added-field ion interaction 4.548491 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21395E-01 rms(broyden)= 0.21395E-01
rms(prec ) = 0.23628E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4871
23.6140 9.1495 2.2664 2.2664 2.5692 1.6505 1.6505 1.7002 1.7002 1.1276
0.8386 0.8386 0.7115 0.7115 0.7087 0.6281 0.6281 0.5353 0.5353 0.5178
0.4386 0.1223 0.3794 0.3598 0.3310 0.3009 0.3009 0.3029 0.1655 0.1696
0.1698 0.1804 0.1994 0.2064 0.2315 0.2698 0.2436 0.2525 0.2525 0.2581
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.20046455
Ewald energy TEWEN = 353901.75179206
-Hartree energ DENC = -403757.28066670
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.79320927
PAW double counting = 61580.26857468 -59958.47254702
entropy T*S EENTRO = -0.00057767
eigenvalues EBANDS = -2598.27507518
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.06419270 eV
energy without entropy = -417.06361503 energy(sigma->0) = -417.06400014
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11010
total energy-change (2. order) :-0.3314890E-01 (-0.6228291E-04)
number of electron 674.0000010 magnetization -0.1308465
augmentation part 200.2150332 magnetization -0.0697018
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.099806 electrons x Angstroem
Tr[quadrupol] -14341.858316
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000291 eV
added-field ion interaction 3.832212 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11405E-01 rms(broyden)= 0.11405E-01
rms(prec ) = 0.12693E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4999
23.5107 10.0978 2.2628 2.2628 2.6160 1.8970 1.8970 1.6118 1.6118 1.1590
0.8332 0.8332 0.7943 0.7943 0.7233 0.6312 0.6312 0.6035 0.6035 0.5693
0.4614 0.4216 0.1321 0.3612 0.3612 0.3117 0.3034 0.3034 0.3016 0.1812
0.1655 0.1694 0.1698 0.1990 0.2063 0.2709 0.2315 0.2533 0.2533 0.2438
0.2495
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.48424791
Ewald energy TEWEN = 353901.75179206
-Hartree energ DENC = -403758.73093649
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.76348962
PAW double counting = 61580.80373824 -59959.03968078
entropy T*S EENTRO = -0.00085923
eigenvalues EBANDS = -2596.07976626
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.09734160 eV
energy without entropy = -417.09648237 energy(sigma->0) = -417.09705519
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10432
total energy-change (2. order) :-0.1747111E-01 (-0.2017784E-04)
number of electron 674.0000010 magnetization -0.1293776
augmentation part 200.2136707 magnetization -0.0809013
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.092772 electrons x Angstroem
Tr[quadrupol] -14341.860713
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000252 eV
added-field ion interaction 3.285311 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.97438E-02 rms(broyden)= 0.97435E-02
rms(prec ) = 0.11423E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5190
23.3821 11.1673 2.2630 2.2630 2.7054 2.1222 2.1222 1.6200 1.6200 1.4797
0.8300 0.8300 0.8328 0.8328 0.6358 0.6358 0.6680 0.6680 0.6451 0.5282
0.5282 0.1321 0.3796 0.3796 0.3581 0.3543 0.3164 0.3036 0.3036 0.3016
0.1811 0.1655 0.1695 0.1697 0.1996 0.2061 0.2315 0.2699 0.2527 0.2527
0.2481 0.2430
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.93738589
Ewald energy TEWEN = 353901.75179206
-Hartree energ DENC = -403759.63733894
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.75347920
PAW double counting = 61578.96241288 -59957.19734948
entropy T*S EENTRO = -0.00095486
eigenvalues EBANDS = -2594.63487277
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.11481271 eV
energy without entropy = -417.11385786 energy(sigma->0) = -417.11449443
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10393
total energy-change (2. order) :-0.8528314E-02 (-0.1400462E-04)
number of electron 674.0000010 magnetization -0.1253200
augmentation part 200.2135174 magnetization -0.0861099
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.087067 electrons x Angstroem
Tr[quadrupol] -14341.878207
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000222 eV
added-field ion interaction 3.083284 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.83085E-02 rms(broyden)= 0.83084E-02
rms(prec ) = 0.97109E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5189
23.3239 11.7910 2.2700 2.2700 2.7013 2.1583 2.1583 1.6401 1.6401 1.7195
0.8294 0.8294 0.8796 0.8796 0.6849 0.6849 0.6317 0.6317 0.6607 0.5538
0.5538 0.4187 0.4187 0.1322 0.3636 0.3636 0.3345 0.1655 0.1812 0.1695
0.1697 0.2005 0.2059 0.3077 0.3077 0.3004 0.2862 0.2313 0.2527 0.2527
0.2464 0.2427 0.2700
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.73538958
Ewald energy TEWEN = 353901.75179206
-Hartree energ DENC = -403760.50557341
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.75036627
PAW double counting = 61576.91192450 -59955.15221818
entropy T*S EENTRO = -0.00099504
eigenvalues EBANDS = -2593.56466012
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.12334103 eV
energy without entropy = -417.12234599 energy(sigma->0) = -417.12300935
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8475
total energy-change (2. order) :-0.2701984E-02 (-0.5973920E-05)
number of electron 674.0000010 magnetization -0.0881685
augmentation part 200.2144639 magnetization -0.0533042
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.083597 electrons x Angstroem
Tr[quadrupol] -14341.876087
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000204 eV
added-field ion interaction 2.710983 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71783E-02 rms(broyden)= 0.71781E-02
rms(prec ) = 0.81104E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5073
23.2578 12.0544 2.3228 2.3228 2.4717 2.2764 1.9728 1.9728 1.6763 1.6763
0.8280 0.8280 0.9477 0.9477 0.7331 0.7331 0.6245 0.6245 0.6734 0.5530
0.5530 0.4543 0.4543 0.1325 0.3981 0.3637 0.3637 0.1655 0.1812 0.1695
0.1697 0.2003 0.2060 0.3183 0.3071 0.3071 0.2988 0.2833 0.2313 0.2699
0.2527 0.2527 0.2461 0.2426
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.36310557
Ewald energy TEWEN = 353901.75179206
-Hartree energ DENC = -403760.87091442
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.74805012
PAW double counting = 61576.57348966 -59954.82756962
entropy T*S EENTRO = -0.00101157
eigenvalues EBANDS = -2592.81361813
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.12604301 eV
energy without entropy = -417.12503144 energy(sigma->0) = -417.12570582
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7970
total energy-change (2. order) :-0.1498019E-02 (-0.4091660E-05)
number of electron 674.0000010 magnetization -0.0183896
augmentation part 200.2152997 magnetization 0.0069526
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.080534 electrons x Angstroem
Tr[quadrupol] -14341.876151
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000190 eV
added-field ion interaction 2.371354 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48413E-02 rms(broyden)= 0.48411E-02
rms(prec ) = 0.53190E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3992
17.2675 12.3734 1.8750 1.8750 2.3585 2.3585 2.0964 1.7809 1.2616 0.8683
0.8683 0.9475 0.6497 0.6497 0.7045 0.6306 0.6306 0.6145 0.5355 0.4038
0.4038 0.1185 0.3710 0.3710 0.3571 0.1788 0.1657 0.1696 0.1698 0.2062
0.3233 0.3018 0.2969 0.2321 0.2750 0.2780 0.2600 0.2517 0.2466 0.2428
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.02349171
Ewald energy TEWEN = 353901.75179206
-Hartree energ DENC = -403761.33435733
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.74738572
PAW double counting = 61576.68209385 -59954.94947258
entropy T*S EENTRO = -0.00102198
eigenvalues EBANDS = -2591.99808580
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.12754103 eV
energy without entropy = -417.12651905 energy(sigma->0) = -417.12720037
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7675
total energy-change (2. order) : 0.2815701E-03 (-0.3305716E-05)
number of electron 674.0000010 magnetization -0.0331229
augmentation part 200.2149310 magnetization -0.0238122
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.078343 electrons x Angstroem
Tr[quadrupol] -14341.890827
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000180 eV
added-field ion interaction 2.306864 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30020E-02 rms(broyden)= 0.30017E-02
rms(prec ) = 0.38147E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3817
17.1413 12.4445 1.9531 1.9531 2.3541 2.3541 2.2298 1.8282 1.2881 0.8748
0.8748 0.9684 0.6438 0.6438 0.7135 0.6338 0.6338 0.6204 0.5396 0.4167
0.4167 0.1235 0.3780 0.3656 0.3656 0.1790 0.1657 0.1697 0.1697 0.2062
0.3235 0.3149 0.2978 0.2342 0.2890 0.2754 0.2701 0.2583 0.2421 0.2490
0.2466
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.95901167
Ewald energy TEWEN = 353901.75179206
-Hartree energ DENC = -403762.00832069
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.75139603
PAW double counting = 61576.62951258 -59954.89503004
entropy T*S EENTRO = -0.00104780
eigenvalues EBANDS = -2591.26520659
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.12725946 eV
energy without entropy = -417.12621166 energy(sigma->0) = -417.12691019
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6575
total energy-change (2. order) :-0.7424188E-03 (-0.9075028E-06)
number of electron 674.0000010 magnetization -0.0166744
augmentation part 200.2147535 magnetization -0.0052315
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.076995 electrons x Angstroem
Tr[quadrupol] -14341.884905
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000173 eV
added-field ion interaction 2.037441 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26125E-02 rms(broyden)= 0.26122E-02
rms(prec ) = 0.33814E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3758
17.0794 12.5898 2.5384 2.5384 1.8840 1.8840 2.2000 1.8447 1.0889 1.0889
0.8966 0.8966 0.8228 0.6927 0.6927 0.7128 0.7128 0.6496 0.5650 0.5332
0.1232 0.3973 0.3973 0.3705 0.3705 0.3611 0.1657 0.1696 0.1701 0.1769
0.3245 0.2026 0.2185 0.3076 0.2982 0.2824 0.2751 0.2660 0.2529 0.2529
0.2428 0.2466
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.68959444
Ewald energy TEWEN = 353901.75179206
-Hartree energ DENC = -403762.27060695
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.75171319
PAW double counting = 61576.46117296 -59954.72706603
entropy T*S EENTRO = -0.00104721
eigenvalues EBANDS = -2590.73418766
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.12800188 eV
energy without entropy = -417.12695467 energy(sigma->0) = -417.12765281
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6740
total energy-change (2. order) :-0.4436502E-03 (-0.9618859E-06)
number of electron 674.0000010 magnetization -0.0020980
augmentation part 200.2144169 magnetization 0.0041242
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.075098 electrons x Angstroem
Tr[quadrupol] -14341.888510
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000165 eV
added-field ion interaction 1.763159 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16422E-02 rms(broyden)= 0.16418E-02
rms(prec ) = 0.19645E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3735
17.2467 12.6525 2.8257 2.5090 1.8308 1.8308 2.1936 1.8545 1.3069 1.3069
0.8858 0.8858 0.9461 0.7722 0.6348 0.6348 0.6365 0.6365 0.6364 0.5443
0.4497 0.1234 0.4013 0.4013 0.3705 0.3705 0.1657 0.1694 0.1699 0.1767
0.3405 0.2014 0.3235 0.2177 0.3019 0.3005 0.2750 0.2798 0.2604 0.2550
0.2480 0.2467 0.2428
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.41532125
Ewald energy TEWEN = 353901.75179206
-Hartree energ DENC = -403762.94481686
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.75425382
PAW double counting = 61576.22412637 -59954.49042946
entropy T*S EENTRO = -0.00106146
eigenvalues EBANDS = -2589.78826458
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.12844553 eV
energy without entropy = -417.12738407 energy(sigma->0) = -417.12809171
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6566
total energy-change (2. order) :-0.2484539E-03 (-0.6710376E-06)
number of electron 674.0000010 magnetization -0.0054487
augmentation part 200.2141652 magnetization -0.0033420
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 0.073844 electrons x Angstroem
Tr[quadrupol] -14341.866634
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000160 eV
added-field ion interaction 1.072756 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.85470E-03 rms(broyden)= 0.85394E-03
rms(prec ) = 0.92194E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3728
17.3802 12.6531 2.9391 2.5246 2.3645 1.8276 1.8276 1.8545 1.4548 1.4548
0.8861 0.8861 0.9663 0.8596 0.6678 0.6678 0.6588 0.6588 0.6499 0.5425
0.5425 0.1208 0.3925 0.3925 0.3721 0.3721 0.1656 0.1694 0.1699 0.1767
0.2014 0.3416 0.2171 0.3283 0.3219 0.2991 0.2927 0.2763 0.2763 0.2627
0.2490 0.2490 0.2466 0.2427
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.72492347
Ewald energy TEWEN = 353901.75179206
-Hartree energ DENC = -403763.47698754
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.75630030
PAW double counting = 61576.06051967 -59954.32685960
entropy T*S EENTRO = -0.00106169
eigenvalues EBANDS = -2588.56795397
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.12869398 eV
energy without entropy = -417.12763230 energy(sigma->0) = -417.12834009
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4954
total energy-change (2. order) :-0.1923802E-03 (-0.2426600E-06)
number of electron 674.0000010 magnetization -0.0078264
augmentation part 200.2141516 magnetization -0.0049606
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 0.073450 electrons x Angstroem
Tr[quadrupol] -14341.836148
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000158 eV
added-field ion interaction 0.409588 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68513E-03 rms(broyden)= 0.68427E-03
rms(prec ) = 0.72257E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2259
11.1308 11.1308 2.9479 2.3765 2.3765 1.5190 1.5190 1.6705 1.1345 1.1345
0.8241 0.8241 0.6763 0.6763 0.7123 0.7123 0.6585 0.6585 0.4948 0.4948
0.4633 0.3934 0.3934 0.1365 0.3482 0.1654 0.1763 0.1719 0.1698 0.2084
0.3238 0.3142 0.3019 0.2338 0.2829 0.2739 0.2686 0.2497 0.2473 0.2434
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.06175767
Ewald energy TEWEN = 353901.75179206
-Hartree energ DENC = -403763.67957806
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.75675685
PAW double counting = 61575.95350133 -59954.21951492
entropy T*S EENTRO = -0.00105710
eigenvalues EBANDS = -2587.70317751
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.12888636 eV
energy without entropy = -417.12782927 energy(sigma->0) = -417.12853400
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5897
total energy-change (2. order) :-0.1451007E-03 (-0.2152351E-06)
number of electron 674.0000010 magnetization -0.0141105
augmentation part 200.2142805 magnetization -0.0108825
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.071506 electrons x Angstroem
Tr[quadrupol] -14341.987465
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000150 eV
added-field ion interaction 3.385629 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17120E-02 rms(broyden)= 0.17116E-02
rms(prec ) = 0.24335E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2212
11.0962 11.0962 3.3104 2.3471 2.3471 1.5452 1.5452 1.6837 1.2143 1.2143
0.7328 0.7328 0.8535 0.7866 0.7359 0.7359 0.6783 0.6783 0.5631 0.4879
0.4879 0.0851 0.3926 0.3926 0.3586 0.3586 0.1764 0.1653 0.1690 0.1698
0.2065 0.3232 0.3101 0.2984 0.2785 0.2696 0.2658 0.2367 0.2490 0.2483
0.2432
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.03780692
Ewald energy TEWEN = 353901.75179206
-Hartree energ DENC = -403763.77473464
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.75685882
PAW double counting = 61575.89061123 -59954.15695143
entropy T*S EENTRO = -0.00105351
eigenvalues EBANDS = -2590.58399423
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.12903147 eV
energy without entropy = -417.12797796 energy(sigma->0) = -417.12868030
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4760
total energy-change (2. order) :-0.3104123E-03 (-0.1916147E-06)
number of electron 674.0000010 magnetization -0.0105042
augmentation part 200.2143462 magnetization -0.0063990
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.070242 electrons x Angstroem
Tr[quadrupol] -14342.042775
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000144 eV
added-field ion interaction 4.373659 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14640E-02 rms(broyden)= 0.14636E-02
rms(prec ) = 0.19645E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2178
11.0840 11.0840 3.6474 2.3301 2.3301 1.4863 1.4863 1.7000 1.5259 1.1054
0.9555 0.7759 0.7759 0.7735 0.7735 0.7133 0.7133 0.7353 0.5602 0.5602
0.0822 0.4899 0.3906 0.3906 0.3730 0.3730 0.1767 0.1653 0.1690 0.1698
0.2064 0.3306 0.3153 0.3103 0.2993 0.2361 0.2433 0.2483 0.2491 0.2783
0.2638 0.2695
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.02584149
Ewald energy TEWEN = 353901.75179206
-Hartree energ DENC = -403763.91816376
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.75702746
PAW double counting = 61575.74495593 -59954.01178515
entropy T*S EENTRO = -0.00105417
eigenvalues EBANDS = -2591.42858905
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.12934188 eV
energy without entropy = -417.12828771 energy(sigma->0) = -417.12899049
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3585
total energy-change (2. order) :-0.1225408E-03 (-0.8475470E-07)
number of electron 674.0000010 magnetization -0.0053428
augmentation part 200.2143205 magnetization -0.0022051
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.069919 electrons x Angstroem
Tr[quadrupol] -14342.065778
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000143 eV
added-field ion interaction 4.770750 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.84278E-03 rms(broyden)= 0.84207E-03
rms(prec ) = 0.98358E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2301
11.2955 11.2955 3.9693 2.3791 2.3791 1.3823 1.3823 1.8203 1.6905 1.2083
1.2083 0.7310 0.7310 0.8698 0.8698 0.6664 0.6664 0.7152 0.6163 0.5474
0.5169 0.5169 0.0589 0.3854 0.3854 0.3673 0.3673 0.1774 0.1653 0.1697
0.1688 0.3236 0.2067 0.3103 0.2980 0.2370 0.2444 0.2463 0.2463 0.2790
0.2723 0.2682 0.2594
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.42293419
Ewald energy TEWEN = 353901.75179206
-Hartree energ DENC = -403764.01230076
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.75728090
PAW double counting = 61575.72719215 -59953.99424709
entropy T*S EENTRO = -0.00105190
eigenvalues EBANDS = -2591.73169728
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.12946442 eV
energy without entropy = -417.12841252 energy(sigma->0) = -417.12911378
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5074
total energy-change (2. order) :-0.1334373E-03 (-0.1819448E-06)
number of electron 674.0000010 magnetization 0.0012100
augmentation part 200.2143170 magnetization 0.0030943
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.070231 electrons x Angstroem
Tr[quadrupol] -14342.067534
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000144 eV
added-field ion interaction 4.792042 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10239E-02 rms(broyden)= 0.10233E-02
rms(prec ) = 0.13756E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2231
11.2615 11.2615 3.9691 2.3785 2.3785 1.5128 1.5128 1.8766 1.7580 1.3806
1.1316 0.7680 0.7680 0.9033 0.9033 0.6619 0.6619 0.7083 0.0034 0.6411
0.6176 0.5582 0.5335 0.3983 0.3951 0.3682 0.3682 0.1652 0.1685 0.1698
0.1751 0.1994 0.2086 0.3299 0.3105 0.3008 0.3008 0.2795 0.2720 0.2678
0.2541 0.2428 0.2466 0.2466
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.44422463
Ewald energy TEWEN = 353901.75179206
-Hartree energ DENC = -403764.10982977
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.75752256
PAW double counting = 61575.71546242 -59953.98260131
entropy T*S EENTRO = -0.00105026
eigenvalues EBANDS = -2591.65575149
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.12959786 eV
energy without entropy = -417.12854760 energy(sigma->0) = -417.12924777
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3806
total energy-change (2. order) :-0.2201110E-04 (-0.5990988E-07)
number of electron 674.0000010 magnetization 0.0025203
augmentation part 200.2143234 magnetization 0.0029028
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.070416 electrons x Angstroem
Tr[quadrupol] -14342.056252
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000145 eV
added-field ion interaction 4.594589 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.95215E-03 rms(broyden)= 0.95154E-03
rms(prec ) = 0.13716E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1727
11.9808 7.7068 3.8083 2.2356 2.2356 1.6951 1.5866 1.5866 0.7636 0.7636
0.8389 0.8389 0.8987 0.7844 0.7536 0.7536 0.6499 0.6499 0.0076 0.5964
0.4993 0.4098 0.4098 0.3734 0.3734 0.1708 0.1653 0.1680 0.3368 0.1984
0.2107 0.3089 0.3089 0.2948 0.2781 0.2446 0.2468 0.2483 0.2628 0.2643
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.24677062
Ewald energy TEWEN = 353901.75179206
-Hartree energ DENC = -403764.13932407
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.75762092
PAW double counting = 61575.74761833 -59954.01460199
entropy T*S EENTRO = -0.00104869
eigenvalues EBANDS = -2591.42908036
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.12961987 eV
energy without entropy = -417.12857118 energy(sigma->0) = -417.12927030
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3034
total energy-change (2. order) :-0.5945710E-04 (-0.3186447E-07)
number of electron 674.0000010 magnetization -0.0057007
augmentation part 200.2142428 magnetization -0.0057173
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.070535 electrons x Angstroem
Tr[quadrupol] -14342.044238
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000146 eV
added-field ion interaction 4.391924 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60002E-03 rms(broyden)= 0.59906E-03
rms(prec ) = 0.85764E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1809
12.1119 7.4919 4.2650 2.5697 2.2186 1.8907 1.5721 1.5721 1.1012 0.8445
0.8445 0.7197 0.7197 0.8512 0.7122 0.7122 0.6889 0.6889 0.0112 0.5961
0.5571 0.4171 0.4171 0.4251 0.3726 0.1707 0.1653 0.1678 0.1939 0.2109
0.3430 0.3373 0.3088 0.3088 0.2932 0.2447 0.2467 0.2488 0.2781 0.2629
0.2647
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.04410538
Ewald energy TEWEN = 353901.75179206
-Hartree energ DENC = -403764.16269147
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.75775731
PAW double counting = 61575.73926067 -59954.00593950
entropy T*S EENTRO = -0.00105225
eigenvalues EBANDS = -2591.20354482
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.12967932 eV
energy without entropy = -417.12862707 energy(sigma->0) = -417.12932857
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3347
total energy-change (2. order) :-0.1830238E-03 (-0.5956728E-07)
number of electron 674.0000010 magnetization -0.0058570
augmentation part 200.2142783 magnetization -0.0040244
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.070892 electrons x Angstroem
Tr[quadrupol] -14342.030746
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000147 eV
added-field ion interaction 4.202626 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.78913E-03 rms(broyden)= 0.78839E-03
rms(prec ) = 0.10871E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1877
12.1674 7.6356 4.5081 2.9325 2.1621 2.0055 1.5856 1.5856 1.2617 0.8459
0.8459 0.7074 0.7074 0.8671 0.7292 0.7292 0.6875 0.6875 0.0123 0.5921
0.5921 0.4846 0.4231 0.4231 0.1707 0.1673 0.1653 0.1895 0.3741 0.2106
0.3399 0.3399 0.3163 0.3108 0.2888 0.2888 0.2779 0.2619 0.2619 0.2442
0.2465 0.2519
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.85480604
Ewald energy TEWEN = 353901.75179206
-Hartree energ DENC = -403764.16263498
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.75755863
PAW double counting = 61575.68699920 -59953.95369597
entropy T*S EENTRO = -0.00104894
eigenvalues EBANDS = -2591.01427170
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.12986235 eV
energy without entropy = -417.12881341 energy(sigma->0) = -417.12951270
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3200
total energy-change (2. order) :-0.8186670E-04 (-0.4194470E-07)
number of electron 674.0000010 magnetization -0.0053656
augmentation part 200.2142449 magnetization -0.0035990
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.071086 electrons x Angstroem
Tr[quadrupol] -14342.017609
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000148 eV
added-field ion interaction 4.001997 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55368E-03 rms(broyden)= 0.55263E-03
rms(prec ) = 0.74834E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2044
12.3099 7.9362 4.9205 3.0209 2.1897 2.0994 1.5810 1.5810 1.3783 0.8513
0.8513 0.7329 0.7329 0.8887 0.7707 0.7707 0.7097 0.7097 0.0126 0.6597
0.5739 0.5091 0.5091 0.4065 0.4065 0.1653 0.1707 0.1675 0.1925 0.2100
0.3594 0.3405 0.3405 0.2445 0.2445 0.2469 0.2529 0.2626 0.2753 0.2794
0.3137 0.3116 0.3013
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.65417617
Ewald energy TEWEN = 353901.75179206
-Hartree energ DENC = -403764.16905161
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.75755577
PAW double counting = 61575.70747306 -59953.97426893
entropy T*S EENTRO = -0.00104921
eigenvalues EBANDS = -2590.80720483
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.12994421 eV
energy without entropy = -417.12889500 energy(sigma->0) = -417.12959448
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2679
total energy-change (2. order) :-0.3604023E-04 (-0.1627677E-07)
number of electron 674.0000010 magnetization -0.0043079
augmentation part 200.2142337 magnetization -0.0027484
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.071180 electrons x Angstroem
Tr[quadrupol] -14342.005059
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000148 eV
added-field ion interaction 3.794937 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35443E-03 rms(broyden)= 0.35279E-03
rms(prec ) = 0.43771E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2175
12.5075 8.4081 5.3004 3.0631 2.1756 2.1589 1.5849 1.5849 1.4764 0.8695
0.8695 0.7590 0.7590 0.9235 0.8013 0.8013 0.7771 0.6841 0.5892 0.5892
0.0121 0.5973 0.4964 0.3955 0.3955 0.1653 0.1675 0.1707 0.3793 0.3588
0.3401 0.3401 0.1937 0.1984 0.2101 0.3120 0.3120 0.2954 0.2439 0.2461
0.2484 0.2626 0.2688 0.2785
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.44711590
Ewald energy TEWEN = 353901.75179206
-Hartree energ DENC = -403764.16357101
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.75749764
PAW double counting = 61575.72093601 -59953.98784255
entropy T*S EENTRO = -0.00105046
eigenvalues EBANDS = -2590.60549115
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.12998025 eV
energy without entropy = -417.12892979 energy(sigma->0) = -417.12963010
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2636
total energy-change (2. order) :-0.2657808E-04 (-0.1602282E-07)
number of electron 674.0000010 magnetization -0.0011402
augmentation part 200.2142179 magnetization 0.0000917
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.071262 electrons x Angstroem
Tr[quadrupol] -14341.993130
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000149 eV
added-field ion interaction 3.586694 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23376E-03 rms(broyden)= 0.23129E-03
rms(prec ) = 0.27294E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2063
11.6869 7.0055 5.3278 2.9707 2.2584 1.7202 1.5770 1.1504 1.1504 1.1237
0.8344 0.8344 0.8298 0.7081 0.7081 0.7499 0.0108 0.6087 0.6087 0.4338
0.4338 0.4481 0.4481 0.4047 0.1679 0.1651 0.1838 0.1954 0.3445 0.3445
0.3455 0.3352 0.3064 0.3047 0.2270 0.2716 0.2782 0.2582 0.2483 0.2434
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.23887212
Ewald energy TEWEN = 353901.75179206
-Hartree energ DENC = -403764.16698369
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.75749484
PAW double counting = 61575.73075618 -59953.99773629
entropy T*S EENTRO = -0.00105079
eigenvalues EBANDS = -2590.39378458
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.13000683 eV
energy without entropy = -417.12895604 energy(sigma->0) = -417.12965657
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 71) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2513
total energy-change (2. order) :-0.6314200E-05 (-0.1182785E-07)
number of electron 674.0000010 magnetization -0.0011402
augmentation part 200.2142179 magnetization 0.0000917
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.071282 electrons x Angstroem
Tr[quadrupol] -14341.981909
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000149 eV
added-field ion interaction 3.374996 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.02717492
Ewald energy TEWEN = 353901.75179206
-Hartree energ DENC = -403764.18690671
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.75759508
PAW double counting = 61575.73954456 -59954.00651584
entropy T*S EENTRO = -0.00105211
eigenvalues EBANDS = -2590.16227843
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.13001315 eV
energy without entropy = -417.12896104 energy(sigma->0) = -417.12966244
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.2059 0.5201 0.7215 0.9698
(the norm of the test charge is 1.0000)
1 -73.9484 2 -73.9399 3 -73.9416 4 -73.9517 5 -73.9473
6 -73.9510 7 -73.9456 8 -73.9484 9 -73.9581 10 -73.9388
11 -73.9497 12 -73.9366 13 -73.9543 14 -73.9498 15 -73.9536
16 -73.9424 17 -74.4627 18 -74.4743 19 -74.4558 20 -74.4622
21 -74.4610 22 -74.4698 23 -74.4546 24 -74.4735 25 -74.4623
26 -74.4597 27 -74.4657 28 -74.4620 29 -74.4740 30 -74.4706
31 -74.4697 32 -74.4698 33 -74.4781 34 -74.4600 35 -74.4880
36 -74.4664 37 -74.4618 38 -74.4555 39 -74.4634 40 -74.4663
41 -74.4598 42 -74.4583 43 -74.4626 44 -74.4525 45 -74.4506
46 -74.4620 47 -74.4921 48 -74.4544 49 -73.9522 50 -73.9385
51 -73.9825 52 -73.9554 53 -74.0225 54 -73.9161 55 -73.9575
56 -73.9496 57 -73.9478 58 -73.9451 59 -73.9475 60 -73.9545
61 -73.9544 62 -73.9782 63 -73.9295 64 -73.9574 65 -40.5880
66 -39.9222 67 -39.5218 68 -40.1103 69 -76.7579 70 -76.3994
71 -76.7665 72 -75.8824 73 -94.9062
E-fermi : -0.2975 XC(G=0): -5.1224 alpha+bet : -5.3788
Fermi energy: -0.2974597659
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.4198 1.00000
2 -21.0098 1.00000
3 -20.8293 1.00000
4 -20.5154 1.00000
5 -12.2608 1.00000
6 -9.8957 1.00000
7 -9.7077 1.00000
8 -8.5529 1.00000
9 -8.5323 1.00000
10 -8.0583 1.00000
11 -8.0538 1.00000
12 -8.0526 1.00000
13 -8.0516 1.00000
14 -8.0495 1.00000
15 -8.0459 1.00000
16 -7.4389 1.00000
17 -7.3740 1.00000
18 -7.1404 1.00000
19 -7.1235 1.00000
20 -7.1208 1.00000
21 -7.1034 1.00000
22 -6.9875 1.00000
23 -6.9806 1.00000
24 -6.9802 1.00000
25 -6.9761 1.00000
26 -6.9644 1.00000
27 -6.9618 1.00000
28 -6.9612 1.00000
29 -6.9578 1.00000
30 -6.9373 1.00000
31 -6.8521 1.00000
32 -6.5209 1.00000
33 -6.5181 1.00000
34 -6.5174 1.00000
35 -6.3755 1.00000
36 -6.2570 1.00000
37 -6.2185 1.00000
38 -6.2172 1.00000
39 -6.2148 1.00000
40 -6.2141 1.00000
41 -6.2113 1.00000
42 -6.2097 1.00000
43 -6.2072 1.00000
44 -6.2057 1.00000
45 -6.2053 1.00000
46 -6.2040 1.00000
47 -6.2009 1.00000
48 -6.2006 1.00000
49 -6.1975 1.00000
50 -6.1956 1.00000
51 -6.1196 1.00000
52 -6.1123 1.00000
53 -6.1109 1.00000
54 -6.0533 1.00000
55 -6.0515 1.00000
56 -6.0482 1.00000
57 -6.0461 1.00000
58 -6.0436 1.00000
59 -6.0420 1.00000
60 -5.9179 1.00000
61 -5.8597 1.00000
62 -5.8561 1.00000
63 -5.8534 1.00000
64 -5.8501 1.00000
65 -5.8445 1.00000
66 -5.7333 1.00000
67 -5.7310 1.00000
68 -5.7280 1.00000
69 -5.7257 1.00000
70 -5.7219 1.00000
71 -5.7216 1.00000
72 -5.5441 1.00000
73 -5.3831 1.00000
74 -5.3805 1.00000
75 -5.3780 1.00000
76 -5.3776 1.00000
77 -5.3754 1.00000
78 -5.3626 1.00000
79 -5.2880 1.00000
80 -5.2838 1.00000
81 -5.2533 1.00000
82 -5.2307 1.00000
83 -5.2233 1.00000
84 -5.2169 1.00000
85 -5.2154 1.00000
86 -5.2136 1.00000
87 -5.2062 1.00000
88 -5.1800 1.00000
89 -5.1761 1.00000
90 -5.1746 1.00000
91 -5.1733 1.00000
92 -5.1721 1.00000
93 -5.1613 1.00000
94 -4.7812 1.00000
95 -4.7791 1.00000
96 -4.7724 1.00000
97 -4.7631 1.00000
98 -4.7620 1.00000
99 -4.7589 1.00000
100 -4.7157 1.00000
101 -4.7155 1.00000
102 -4.7109 1.00000
103 -4.7084 1.00000
104 -4.7075 1.00000
105 -4.7041 1.00000
106 -4.7036 1.00000
107 -4.7022 1.00000
108 -4.7015 1.00000
109 -4.6998 1.00000
110 -4.6949 1.00000
111 -4.6795 1.00000
112 -4.5818 1.00000
113 -4.5768 1.00000
114 -4.5733 1.00000
115 -4.5708 1.00000
116 -4.5705 1.00000
117 -4.5671 1.00000
118 -4.3417 1.00000
119 -4.3122 1.00000
120 -4.2906 1.00000
121 -4.2870 1.00000
122 -4.2804 1.00000
123 -4.2754 1.00000
124 -4.2732 1.00000
125 -4.2687 1.00000
126 -4.2658 1.00000
127 -4.2049 1.00000
128 -4.2019 1.00000
129 -4.1948 1.00000
130 -4.1739 1.00000
131 -4.1573 1.00000
132 -4.1350 1.00000
133 -4.1276 1.00000
134 -4.1231 1.00000
135 -4.1207 1.00000
136 -4.1180 1.00000
137 -4.1122 1.00000
138 -4.0852 1.00000
139 -3.9815 1.00000
140 -3.9796 1.00000
141 -3.9785 1.00000
142 -3.9762 1.00000
143 -3.9732 1.00000
144 -3.9682 1.00000
145 -3.9597 1.00000
146 -3.9591 1.00000
147 -3.9488 1.00000
148 -3.8480 1.00000
149 -3.8457 1.00000
150 -3.7540 1.00000
151 -3.7495 1.00000
152 -3.7447 1.00000
153 -3.7427 1.00000
154 -3.7420 1.00000
155 -3.7357 1.00000
156 -3.6542 1.00000
157 -3.6496 1.00000
158 -3.6429 1.00000
159 -3.5393 1.00000
160 -3.4957 1.00000
161 -3.4935 1.00000
162 -3.4904 1.00000
163 -3.4875 1.00000
164 -3.4847 1.00000
165 -3.4840 1.00000
166 -3.4015 1.00000
167 -3.3885 1.00000
168 -3.3876 1.00000
169 -3.3793 1.00000
170 -3.3765 1.00000
171 -3.3691 1.00000
172 -3.3678 1.00000
173 -3.3447 1.00000
174 -3.3268 1.00000
175 -3.3143 1.00000
176 -3.3129 1.00000
177 -3.3007 1.00000
178 -3.2993 1.00000
179 -3.2977 1.00000
180 -3.2952 1.00000
181 -3.2936 1.00000
182 -3.2912 1.00000
183 -3.2897 1.00000
184 -3.2854 1.00000
185 -3.2841 1.00000
186 -3.2824 1.00000
187 -3.2794 1.00000
188 -3.2764 1.00000
189 -3.2721 1.00000
190 -3.2688 1.00000
191 -3.2660 1.00000
192 -3.2637 1.00000
193 -3.2462 1.00000
194 -3.2035 1.00000
195 -3.1658 1.00000
196 -3.1565 1.00000
197 -3.1526 1.00000
198 -3.1485 1.00000
199 -3.1416 1.00000
200 -3.1314 1.00000
201 -3.1152 1.00000
202 -3.0973 1.00000
203 -3.0883 1.00000
204 -3.0843 1.00000
205 -3.0801 1.00000
206 -3.0663 1.00000
207 -3.0298 1.00000
208 -3.0224 1.00000
209 -2.9998 1.00000
210 -2.9876 1.00000
211 -2.9812 1.00000
212 -2.9710 1.00000
213 -2.9666 1.00000
214 -2.9643 1.00000
215 -2.9632 1.00000
216 -2.9406 1.00000
217 -2.7497 1.00000
218 -2.5898 1.00000
219 -2.5890 1.00000
220 -2.5838 1.00000
221 -2.5798 1.00000
222 -2.5781 1.00000
223 -2.5756 1.00000
224 -2.5284 1.00000
225 -2.5281 1.00000
226 -2.5213 1.00000
227 -2.5193 1.00000
228 -2.5185 1.00000
229 -2.5114 1.00000
230 -2.4664 1.00000
231 -2.4602 1.00000
232 -2.4555 1.00000
233 -2.4054 1.00000
234 -2.3912 1.00000
235 -2.3866 1.00000
236 -2.3190 1.00000
237 -2.3148 1.00000
238 -2.3134 1.00000
239 -2.3094 1.00000
240 -2.3081 1.00000
241 -2.3037 1.00000
242 -2.2684 1.00000
243 -2.2323 1.00000
244 -2.2253 1.00000
245 -2.2237 1.00000
246 -2.2140 1.00000
247 -2.1411 1.00000
248 -2.0119 1.00000
249 -1.9441 1.00000
250 -1.9316 1.00000
251 -1.9299 1.00000
252 -1.9236 1.00000
253 -1.9229 1.00000
254 -1.9203 1.00000
255 -1.8850 1.00000
256 -1.8643 1.00000
257 -1.8530 1.00000
258 -1.8487 1.00000
259 -1.8415 1.00000
260 -1.8395 1.00000
261 -1.8379 1.00000
262 -1.8351 1.00000
263 -1.8120 1.00000
264 -1.8100 1.00000
265 -1.8062 1.00000
266 -1.8050 1.00000
267 -1.8032 1.00000
268 -1.7954 1.00000
269 -1.6392 1.00000
270 -1.6341 1.00000
271 -1.6307 1.00000
272 -1.6282 1.00000
273 -1.6235 1.00000
274 -1.6195 1.00000
275 -1.5768 1.00000
276 -1.5689 1.00000
277 -1.5626 1.00000
278 -1.5602 1.00000
279 -1.5516 1.00000
280 -1.5239 1.00000
281 -1.5189 1.00000
282 -1.5137 1.00000
283 -1.5091 1.00000
284 -1.5049 1.00000
285 -1.4953 1.00000
286 -1.4854 1.00000
287 -1.4737 1.00000
288 -1.3783 1.00000
289 -1.3585 1.00000
290 -1.3566 1.00000
291 -1.3523 1.00000
292 -1.3475 1.00000
293 -1.3429 1.00000
294 -1.3367 1.00000
295 -1.2424 1.00000
296 -1.2387 1.00000
297 -1.2343 1.00000
298 -1.0669 1.00000
299 -1.0517 1.00000
300 -1.0355 1.00000
301 -0.8380 1.00000
302 -0.8323 1.00000
303 -0.8303 1.00000
304 -0.8288 1.00000
305 -0.8257 1.00000
306 -0.8243 1.00000
307 -0.7651 1.00000
308 -0.7611 1.00000
309 -0.6876 1.00000
310 -0.6431 1.00000
311 -0.6389 1.00000
312 -0.6313 1.00000
313 -0.6281 1.00000
314 -0.6154 1.00000
315 -0.5769 1.00000
316 -0.5166 1.00000
317 -0.5085 1.00000
318 -0.4799 1.00000
319 -0.4304 1.00055
320 -0.4280 1.00070
321 -0.4263 1.00082
322 -0.3248 0.89499
323 -0.3098 0.70157
324 -0.2663 0.06965
325 -0.2651 0.05974
326 -0.2616 0.03409
327 -0.2593 0.01987
328 -0.2578 0.01181
329 -0.2552 -0.00064
330 -0.2515 -0.01443
331 -0.2494 -0.02053
332 -0.2490 -0.02173
333 -0.2431 -0.03197
334 -0.2411 -0.03381
335 -0.2327 -0.03475
336 -0.1956 -0.00707
337 -0.1945 -0.00656
338 -0.1908 -0.00509
339 -0.0589 -0.00000
340 -0.0422 -0.00000
341 -0.0271 -0.00000
342 -0.0242 -0.00000
343 -0.0170 -0.00000
344 -0.0165 -0.00000
345 -0.0141 -0.00000
346 -0.0063 -0.00000
347 0.0002 -0.00000
348 0.0028 -0.00000
349 0.0071 -0.00000
350 0.0078 -0.00000
351 0.0117 -0.00000
352 0.0140 -0.00000
353 0.0886 -0.00000
354 0.2890 -0.00000
355 0.2912 -0.00000
356 0.2928 -0.00000
357 0.3162 -0.00000
358 0.3168 -0.00000
359 0.3184 -0.00000
360 0.3762 -0.00000
361 0.6472 -0.00000
362 0.6598 -0.00000
363 0.6857 -0.00000
364 1.7705 0.00000
365 1.7724 0.00000
366 1.7734 0.00000
367 1.7739 0.00000
368 1.7748 0.00000
369 1.7762 0.00000
370 2.0039 0.00000
371 2.0396 0.00000
372 2.0752 0.00000
373 2.0855 0.00000
374 2.0936 0.00000
375 2.0978 0.00000
376 2.1120 0.00000
377 2.1347 0.00000
378 2.2043 0.00000
379 2.2931 0.00000
380 2.3027 0.00000
381 2.3084 0.00000
382 2.3129 0.00000
383 2.3169 0.00000
384 2.3671 0.00000
385 2.4368 0.00000
386 2.4423 0.00000
387 2.4521 0.00000
388 2.7746 0.00000
389 2.7814 0.00000
390 2.7954 0.00000
391 3.2716 0.00000
392 3.3872 0.00000
393 3.4069 0.00000
394 3.4278 0.00000
395 3.4481 0.00000
396 3.4806 0.00000
397 3.6219 0.00000
398 4.2362 0.00000
399 4.3783 0.00000
400 4.3999 0.00000
401 4.4132 0.00000
402 4.4654 0.00000
403 4.4705 0.00000
404 4.7109 0.00000
405 4.8634 0.00000
406 5.1878 0.00000
407 5.2043 0.00000
408 5.2391 0.00000
409 5.2701 0.00000
410 5.2973 0.00000
411 5.3246 0.00000
412 5.3328 0.00000
413 5.5976 0.00000
414 5.6366 0.00000
415 5.7189 0.00000
416 5.7330 0.00000
417 5.7878 0.00000
418 5.8306 0.00000
419 5.8558 0.00000
420 5.8579 0.00000
421 6.0842 0.00000
422 6.1166 0.00000
423 6.2282 0.00000
424 6.2855 0.00000
425 6.3134 0.00000
426 6.3577 0.00000
427 6.3806 0.00000
428 6.4204 0.00000
429 6.4596 0.00000
430 6.5471 0.00000
431 6.7554 0.00000
432 6.8125 0.00000
433 6.8346 0.00000
434 6.8539 0.00000
435 6.8829 0.00000
436 6.9677 0.00000
437 7.0420 0.00000
438 7.0725 0.00000
439 7.0976 0.00000
440 7.1093 0.00000
441 7.2335 0.00000
442 7.2542 0.00000
443 7.3437 0.00000
444 7.3601 0.00000
445 7.4019 0.00000
446 7.4192 0.00000
447 7.4807 0.00000
448 7.5144 0.00000
k-point 2 : 0.3333 -0.0000 0.0000
band No. band energies occupation
1 -23.4198 1.00000
2 -21.0099 1.00000
3 -20.8291 1.00000
4 -20.5153 1.00000
5 -12.2607 1.00000
6 -9.7184 1.00000
7 -9.6415 1.00000
8 -8.9691 1.00000
9 -8.5527 1.00000
10 -8.3586 1.00000
11 -8.3564 1.00000
12 -8.2929 1.00000
13 -7.6574 1.00000
14 -7.4696 1.00000
15 -7.4667 1.00000
16 -7.3400 1.00000
17 -7.2335 1.00000
18 -7.1477 1.00000
19 -7.1376 1.00000
20 -7.1318 1.00000
21 -7.1240 1.00000
22 -7.0416 1.00000
23 -6.9531 1.00000
24 -6.9486 1.00000
25 -6.8970 1.00000
26 -6.8604 1.00000
27 -6.7956 1.00000
28 -6.7941 1.00000
29 -6.7583 1.00000
30 -6.7284 1.00000
31 -6.7260 1.00000
32 -6.6276 1.00000
33 -6.6219 1.00000
34 -6.5914 1.00000
35 -6.5132 1.00000
36 -6.5112 1.00000
37 -6.5032 1.00000
38 -6.4073 1.00000
39 -6.3973 1.00000
40 -6.3931 1.00000
41 -6.3757 1.00000
42 -6.3650 1.00000
43 -6.3621 1.00000
44 -6.2595 1.00000
45 -6.2531 1.00000
46 -6.2465 1.00000
47 -6.2103 1.00000
48 -6.1566 1.00000
49 -6.1477 1.00000
50 -6.0825 1.00000
51 -6.0804 1.00000
52 -6.0603 1.00000
53 -6.0530 1.00000
54 -6.0362 1.00000
55 -6.0304 1.00000
56 -6.0248 1.00000
57 -6.0075 1.00000
58 -5.9933 1.00000
59 -5.9896 1.00000
60 -5.9872 1.00000
61 -5.9792 1.00000
62 -5.9761 1.00000
63 -5.9716 1.00000
64 -5.8977 1.00000
65 -5.8959 1.00000
66 -5.8246 1.00000
67 -5.8209 1.00000
68 -5.7777 1.00000
69 -5.7382 1.00000
70 -5.7245 1.00000
71 -5.6555 1.00000
72 -5.6445 1.00000
73 -5.6356 1.00000
74 -5.6319 1.00000
75 -5.5667 1.00000
76 -5.5637 1.00000
77 -5.5291 1.00000
78 -5.4439 1.00000
79 -5.4314 1.00000
80 -5.3327 1.00000
81 -5.3226 1.00000
82 -5.2656 1.00000
83 -5.2631 1.00000
84 -5.2183 1.00000
85 -5.2056 1.00000
86 -5.1876 1.00000
87 -5.1162 1.00000
88 -5.1094 1.00000
89 -5.0917 1.00000
90 -5.0862 1.00000
91 -5.0502 1.00000
92 -5.0432 1.00000
93 -5.0243 1.00000
94 -5.0089 1.00000
95 -4.9813 1.00000
96 -4.9242 1.00000
97 -4.9202 1.00000
98 -4.8647 1.00000
99 -4.8588 1.00000
100 -4.8190 1.00000
101 -4.8139 1.00000
102 -4.7918 1.00000
103 -4.7867 1.00000
104 -4.7793 1.00000
105 -4.7443 1.00000
106 -4.7416 1.00000
107 -4.6677 1.00000
108 -4.6618 1.00000
109 -4.6361 1.00000
110 -4.6219 1.00000
111 -4.6001 1.00000
112 -4.5942 1.00000
113 -4.5462 1.00000
114 -4.5449 1.00000
115 -4.5106 1.00000
116 -4.4147 1.00000
117 -4.4083 1.00000
118 -4.4005 1.00000
119 -4.3709 1.00000
120 -4.3634 1.00000
121 -4.3118 1.00000
122 -4.2990 1.00000
123 -4.2394 1.00000
124 -4.2221 1.00000
125 -4.2068 1.00000
126 -4.2021 1.00000
127 -4.1889 1.00000
128 -4.1715 1.00000
129 -4.1367 1.00000
130 -4.1328 1.00000
131 -4.1058 1.00000
132 -4.0980 1.00000
133 -4.0948 1.00000
134 -4.0859 1.00000
135 -4.0568 1.00000
136 -4.0453 1.00000
137 -4.0261 1.00000
138 -4.0175 1.00000
139 -3.9943 1.00000
140 -3.9880 1.00000
141 -3.9734 1.00000
142 -3.9705 1.00000
143 -3.9337 1.00000
144 -3.9086 1.00000
145 -3.8898 1.00000
146 -3.8116 1.00000
147 -3.8077 1.00000
148 -3.7988 1.00000
149 -3.7929 1.00000
150 -3.7862 1.00000
151 -3.7777 1.00000
152 -3.7557 1.00000
153 -3.7261 1.00000
154 -3.7072 1.00000
155 -3.6951 1.00000
156 -3.6730 1.00000
157 -3.6662 1.00000
158 -3.6420 1.00000
159 -3.6309 1.00000
160 -3.6069 1.00000
161 -3.5891 1.00000
162 -3.5845 1.00000
163 -3.5835 1.00000
164 -3.5777 1.00000
165 -3.5697 1.00000
166 -3.5428 1.00000
167 -3.5336 1.00000
168 -3.5235 1.00000
169 -3.4895 1.00000
170 -3.4700 1.00000
171 -3.4637 1.00000
172 -3.4538 1.00000
173 -3.4386 1.00000
174 -3.4246 1.00000
175 -3.4193 1.00000
176 -3.4079 1.00000
177 -3.3988 1.00000
178 -3.3843 1.00000
179 -3.3834 1.00000
180 -3.3671 1.00000
181 -3.3306 1.00000
182 -3.3167 1.00000
183 -3.3029 1.00000
184 -3.2838 1.00000
185 -3.2722 1.00000
186 -3.2640 1.00000
187 -3.2555 1.00000
188 -3.2522 1.00000
189 -3.2335 1.00000
190 -3.2274 1.00000
191 -3.2219 1.00000
192 -3.2178 1.00000
193 -3.2134 1.00000
194 -3.1918 1.00000
195 -3.1901 1.00000
196 -3.1761 1.00000
197 -3.1508 1.00000
198 -3.1204 1.00000
199 -3.0901 1.00000
200 -3.0548 1.00000
201 -3.0235 1.00000
202 -3.0048 1.00000
203 -2.9846 1.00000
204 -2.9368 1.00000
205 -2.9261 1.00000
206 -2.9236 1.00000
207 -2.9101 1.00000
208 -2.8987 1.00000
209 -2.8624 1.00000
210 -2.8095 1.00000
211 -2.8055 1.00000
212 -2.7998 1.00000
213 -2.7947 1.00000
214 -2.7763 1.00000
215 -2.6488 1.00000
216 -2.6426 1.00000
217 -2.6333 1.00000
218 -2.6276 1.00000
219 -2.6100 1.00000
220 -2.5856 1.00000
221 -2.4808 1.00000
222 -2.4697 1.00000
223 -2.4675 1.00000
224 -2.4653 1.00000
225 -2.4605 1.00000
226 -2.4551 1.00000
227 -2.4521 1.00000
228 -2.4462 1.00000
229 -2.4302 1.00000
230 -2.4274 1.00000
231 -2.4181 1.00000
232 -2.3875 1.00000
233 -2.3692 1.00000
234 -2.3639 1.00000
235 -2.3487 1.00000
236 -2.3444 1.00000
237 -2.2675 1.00000
238 -2.2605 1.00000
239 -2.2461 1.00000
240 -2.2403 1.00000
241 -2.2123 1.00000
242 -2.2013 1.00000
243 -2.1916 1.00000
244 -2.1371 1.00000
245 -2.0838 1.00000
246 -2.0755 1.00000
247 -2.0521 1.00000
248 -2.0214 1.00000
249 -2.0112 1.00000
250 -2.0001 1.00000
251 -1.9855 1.00000
252 -1.9742 1.00000
253 -1.8982 1.00000
254 -1.8877 1.00000
255 -1.8716 1.00000
256 -1.8401 1.00000
257 -1.7988 1.00000
258 -1.7948 1.00000
259 -1.7075 1.00000
260 -1.6929 1.00000
261 -1.6902 1.00000
262 -1.6663 1.00000
263 -1.6619 1.00000
264 -1.6480 1.00000
265 -1.6459 1.00000
266 -1.5999 1.00000
267 -1.5867 1.00000
268 -1.5194 1.00000
269 -1.5037 1.00000
270 -1.4856 1.00000
271 -1.4787 1.00000
272 -1.4779 1.00000
273 -1.4634 1.00000
274 -1.4315 1.00000
275 -1.4207 1.00000
276 -1.4048 1.00000
277 -1.3999 1.00000
278 -1.3962 1.00000
279 -1.3920 1.00000
280 -1.3828 1.00000
281 -1.3612 1.00000
282 -1.3533 1.00000
283 -1.3439 1.00000
284 -1.3120 1.00000
285 -1.2983 1.00000
286 -1.2743 1.00000
287 -1.2655 1.00000
288 -1.2426 1.00000
289 -1.2331 1.00000
290 -1.1930 1.00000
291 -1.1888 1.00000
292 -1.1487 1.00000
293 -1.1296 1.00000
294 -1.1284 1.00000
295 -1.1262 1.00000
296 -1.1152 1.00000
297 -1.0905 1.00000
298 -0.9684 1.00000
299 -0.9631 1.00000
300 -0.9310 1.00000
301 -0.9136 1.00000
302 -0.9070 1.00000
303 -0.9003 1.00000
304 -0.8767 1.00000
305 -0.8532 1.00000
306 -0.8429 1.00000
307 -0.7971 1.00000
308 -0.7880 1.00000
309 -0.7705 1.00000
310 -0.7379 1.00000
311 -0.7255 1.00000
312 -0.7224 1.00000
313 -0.7168 1.00000
314 -0.6729 1.00000
315 -0.6612 1.00000
316 -0.6571 1.00000
317 -0.6156 1.00000
318 -0.6109 1.00000
319 -0.6009 1.00000
320 -0.5949 1.00000
321 -0.5446 1.00000
322 -0.5374 1.00000
323 -0.5079 1.00000
324 -0.5051 1.00000
325 -0.4854 1.00000
326 -0.4818 1.00000
327 -0.4783 1.00000
328 -0.4626 1.00002
329 -0.4610 1.00002
330 -0.4306 1.00054
331 -0.4255 1.00088
332 -0.4157 1.00208
333 -0.4136 1.00245
334 -0.4098 1.00333
335 -0.3975 1.00798
336 -0.3874 1.01446
337 -0.3079 0.67190
338 -0.2894 0.36570
339 -0.2846 0.28938
340 -0.2811 0.23847
341 -0.2312 -0.03411
342 -0.2271 -0.03148
343 -0.2207 -0.02606
344 -0.2143 -0.02017
345 -0.2109 -0.01724
346 -0.2080 -0.01483
347 -0.1819 -0.00258
348 -0.1790 -0.00204
349 -0.0546 -0.00000
350 -0.0327 -0.00000
351 -0.0183 -0.00000
352 0.0064 -0.00000
353 0.0095 -0.00000
354 0.0367 -0.00000
355 0.0422 -0.00000
356 0.0527 -0.00000
357 0.2446 -0.00000
358 0.3590 -0.00000
359 0.3814 -0.00000
360 0.3823 -0.00000
361 0.4844 -0.00000
362 0.5083 -0.00000
363 0.5634 -0.00000
364 0.5689 -0.00000
365 0.6205 -0.00000
366 1.1931 0.00000
367 1.3169 0.00000
368 1.3246 0.00000
369 1.4128 0.00000
370 1.4877 0.00000
371 1.5890 0.00000
372 1.6183 0.00000
373 1.6895 0.00000
374 1.6916 0.00000
375 1.8055 0.00000
376 1.8386 0.00000
377 2.0105 0.00000
378 2.0277 0.00000
379 2.1924 0.00000
380 2.2112 0.00000
381 2.6461 0.00000
382 2.6666 0.00000
383 2.7003 0.00000
384 2.7322 0.00000
385 2.9031 0.00000
386 2.9661 0.00000
387 3.2270 0.00000
388 3.2343 0.00000
389 3.2432 0.00000
390 3.2827 0.00000
391 3.4757 0.00000
392 3.7003 0.00000
393 3.7343 0.00000
394 3.8640 0.00000
395 3.9363 0.00000
396 3.9839 0.00000
397 4.0188 0.00000
398 4.0251 0.00000
399 4.1611 0.00000
400 4.1816 0.00000
401 4.6216 0.00000
402 4.9606 0.00000
403 4.9667 0.00000
404 5.0124 0.00000
405 5.1165 0.00000
406 5.1446 0.00000
407 5.2537 0.00000
408 5.3185 0.00000
409 5.3801 0.00000
410 5.3883 0.00000
411 5.4219 0.00000
412 5.4823 0.00000
413 5.6217 0.00000
414 5.6584 0.00000
415 5.7371 0.00000
416 5.8063 0.00000
417 5.8437 0.00000
418 5.8609 0.00000
419 5.8952 0.00000
420 5.9000 0.00000
421 5.9071 0.00000
422 5.9192 0.00000
423 5.9610 0.00000
424 5.9773 0.00000
425 6.0135 0.00000
426 6.0670 0.00000
427 6.2095 0.00000
428 6.2933 0.00000
429 6.3793 0.00000
430 6.4796 0.00000
431 6.5223 0.00000
432 6.5475 0.00000
433 6.6306 0.00000
434 6.6607 0.00000
435 6.6696 0.00000
436 6.6967 0.00000
437 6.7183 0.00000
438 6.7444 0.00000
439 6.7807 0.00000
440 6.8550 0.00000
441 6.8843 0.00000
442 6.8979 0.00000
443 6.9427 0.00000
444 7.0371 0.00000
445 7.0588 0.00000
446 7.1459 0.00000
447 7.2503 0.00000
448 7.3255 0.00000
k-point 3 : 0.3333 0.3333 0.0000
band No. band energies occupation
1 -23.4198 1.00000
2 -21.0099 1.00000
3 -20.8292 1.00000
4 -20.5153 1.00000
5 -12.2607 1.00000
6 -9.7182 1.00000
7 -9.6416 1.00000
8 -8.9686 1.00000
9 -8.5534 1.00000
10 -8.3589 1.00000
11 -8.3556 1.00000
12 -8.2931 1.00000
13 -7.6570 1.00000
14 -7.4695 1.00000
15 -7.4675 1.00000
16 -7.3389 1.00000
17 -7.2358 1.00000
18 -7.1482 1.00000
19 -7.1364 1.00000
20 -7.1307 1.00000
21 -7.1272 1.00000
22 -7.0355 1.00000
23 -6.9533 1.00000
24 -6.9512 1.00000
25 -6.8966 1.00000
26 -6.8596 1.00000
27 -6.7951 1.00000
28 -6.7939 1.00000
29 -6.7576 1.00000
30 -6.7285 1.00000
31 -6.7271 1.00000
32 -6.6297 1.00000
33 -6.6213 1.00000
34 -6.5900 1.00000
35 -6.5127 1.00000
36 -6.5111 1.00000
37 -6.5026 1.00000
38 -6.4097 1.00000
39 -6.3941 1.00000
40 -6.3929 1.00000
41 -6.3750 1.00000
42 -6.3648 1.00000
43 -6.3633 1.00000
44 -6.2592 1.00000
45 -6.2530 1.00000
46 -6.2397 1.00000
47 -6.2006 1.00000
48 -6.1653 1.00000
49 -6.1480 1.00000
50 -6.0881 1.00000
51 -6.0821 1.00000
52 -6.0677 1.00000
53 -6.0546 1.00000
54 -6.0405 1.00000
55 -6.0302 1.00000
56 -6.0150 1.00000
57 -6.0055 1.00000
58 -5.9958 1.00000
59 -5.9915 1.00000
60 -5.9883 1.00000
61 -5.9786 1.00000
62 -5.9759 1.00000
63 -5.9723 1.00000
64 -5.9062 1.00000
65 -5.8957 1.00000
66 -5.8255 1.00000
67 -5.8223 1.00000
68 -5.7660 1.00000
69 -5.7463 1.00000
70 -5.7240 1.00000
71 -5.6605 1.00000
72 -5.6452 1.00000
73 -5.6371 1.00000
74 -5.6335 1.00000
75 -5.5697 1.00000
76 -5.5630 1.00000
77 -5.5320 1.00000
78 -5.4451 1.00000
79 -5.4220 1.00000
80 -5.3282 1.00000
81 -5.3168 1.00000
82 -5.2648 1.00000
83 -5.2616 1.00000
84 -5.2167 1.00000
85 -5.2137 1.00000
86 -5.1837 1.00000
87 -5.1161 1.00000
88 -5.1098 1.00000
89 -5.0896 1.00000
90 -5.0837 1.00000
91 -5.0464 1.00000
92 -5.0434 1.00000
93 -5.0229 1.00000
94 -5.0159 1.00000
95 -4.9779 1.00000
96 -4.9233 1.00000
97 -4.9190 1.00000
98 -4.8642 1.00000
99 -4.8581 1.00000
100 -4.8180 1.00000
101 -4.8147 1.00000
102 -4.7936 1.00000
103 -4.7825 1.00000
104 -4.7810 1.00000
105 -4.7428 1.00000
106 -4.7407 1.00000
107 -4.6668 1.00000
108 -4.6618 1.00000
109 -4.6305 1.00000
110 -4.6283 1.00000
111 -4.6001 1.00000
112 -4.5907 1.00000
113 -4.5471 1.00000
114 -4.5438 1.00000
115 -4.5120 1.00000
116 -4.4125 1.00000
117 -4.4097 1.00000
118 -4.4055 1.00000
119 -4.3692 1.00000
120 -4.3661 1.00000
121 -4.3082 1.00000
122 -4.2963 1.00000
123 -4.2432 1.00000
124 -4.2210 1.00000
125 -4.2111 1.00000
126 -4.2068 1.00000
127 -4.1961 1.00000
128 -4.1733 1.00000
129 -4.1408 1.00000
130 -4.1228 1.00000
131 -4.1052 1.00000
132 -4.0967 1.00000
133 -4.0945 1.00000
134 -4.0860 1.00000
135 -4.0691 1.00000
136 -4.0502 1.00000
137 -4.0254 1.00000
138 -4.0172 1.00000
139 -3.9894 1.00000
140 -3.9792 1.00000
141 -3.9711 1.00000
142 -3.9683 1.00000
143 -3.9325 1.00000
144 -3.9100 1.00000
145 -3.8900 1.00000
146 -3.8130 1.00000
147 -3.8073 1.00000
148 -3.7979 1.00000
149 -3.7941 1.00000
150 -3.7873 1.00000
151 -3.7783 1.00000
152 -3.7549 1.00000
153 -3.7343 1.00000
154 -3.7067 1.00000
155 -3.6976 1.00000
156 -3.6675 1.00000
157 -3.6640 1.00000
158 -3.6407 1.00000
159 -3.6330 1.00000
160 -3.6001 1.00000
161 -3.5869 1.00000
162 -3.5852 1.00000
163 -3.5821 1.00000
164 -3.5723 1.00000
165 -3.5681 1.00000
166 -3.5364 1.00000
167 -3.5277 1.00000
168 -3.5233 1.00000
169 -3.4941 1.00000
170 -3.4698 1.00000
171 -3.4598 1.00000
172 -3.4522 1.00000
173 -3.4304 1.00000
174 -3.4222 1.00000
175 -3.4204 1.00000
176 -3.4031 1.00000
177 -3.3970 1.00000
178 -3.3848 1.00000
179 -3.3802 1.00000
180 -3.3690 1.00000
181 -3.3364 1.00000
182 -3.3087 1.00000
183 -3.2999 1.00000
184 -3.2835 1.00000
185 -3.2774 1.00000
186 -3.2642 1.00000
187 -3.2572 1.00000
188 -3.2461 1.00000
189 -3.2376 1.00000
190 -3.2291 1.00000
191 -3.2248 1.00000
192 -3.2225 1.00000
193 -3.2131 1.00000
194 -3.1987 1.00000
195 -3.1891 1.00000
196 -3.1840 1.00000
197 -3.1549 1.00000
198 -3.1219 1.00000
199 -3.1027 1.00000
200 -3.0485 1.00000
201 -3.0201 1.00000
202 -3.0068 1.00000
203 -2.9957 1.00000
204 -2.9348 1.00000
205 -2.9285 1.00000
206 -2.9202 1.00000
207 -2.9107 1.00000
208 -2.8980 1.00000
209 -2.8691 1.00000
210 -2.8133 1.00000
211 -2.8061 1.00000
212 -2.8013 1.00000
213 -2.7944 1.00000
214 -2.7595 1.00000
215 -2.6517 1.00000
216 -2.6403 1.00000
217 -2.6331 1.00000
218 -2.6260 1.00000
219 -2.6226 1.00000
220 -2.5841 1.00000
221 -2.4839 1.00000
222 -2.4715 1.00000
223 -2.4690 1.00000
224 -2.4638 1.00000
225 -2.4600 1.00000
226 -2.4581 1.00000
227 -2.4489 1.00000
228 -2.4465 1.00000
229 -2.4416 1.00000
230 -2.4263 1.00000
231 -2.4056 1.00000
232 -2.3869 1.00000
233 -2.3787 1.00000
234 -2.3610 1.00000
235 -2.3514 1.00000
236 -2.3365 1.00000
237 -2.2616 1.00000
238 -2.2558 1.00000
239 -2.2505 1.00000
240 -2.2477 1.00000
241 -2.2252 1.00000
242 -2.2002 1.00000
243 -2.1825 1.00000
244 -2.1290 1.00000
245 -2.0785 1.00000
246 -2.0701 1.00000
247 -2.0459 1.00000
248 -2.0230 1.00000
249 -2.0193 1.00000
250 -1.9984 1.00000
251 -1.9847 1.00000
252 -1.9745 1.00000
253 -1.9006 1.00000
254 -1.8904 1.00000
255 -1.8719 1.00000
256 -1.8586 1.00000
257 -1.7975 1.00000
258 -1.7940 1.00000
259 -1.7082 1.00000
260 -1.6926 1.00000
261 -1.6909 1.00000
262 -1.6653 1.00000
263 -1.6586 1.00000
264 -1.6493 1.00000
265 -1.6446 1.00000
266 -1.6006 1.00000
267 -1.5819 1.00000
268 -1.5212 1.00000
269 -1.4988 1.00000
270 -1.4834 1.00000
271 -1.4799 1.00000
272 -1.4726 1.00000
273 -1.4604 1.00000
274 -1.4366 1.00000
275 -1.4206 1.00000
276 -1.4081 1.00000
277 -1.3989 1.00000
278 -1.3974 1.00000
279 -1.3931 1.00000
280 -1.3790 1.00000
281 -1.3604 1.00000
282 -1.3546 1.00000
283 -1.3386 1.00000
284 -1.3227 1.00000
285 -1.2979 1.00000
286 -1.2769 1.00000
287 -1.2660 1.00000
288 -1.2466 1.00000
289 -1.2358 1.00000
290 -1.1937 1.00000
291 -1.1887 1.00000
292 -1.1496 1.00000
293 -1.1322 1.00000
294 -1.1289 1.00000
295 -1.1204 1.00000
296 -1.1165 1.00000
297 -1.0887 1.00000
298 -0.9680 1.00000
299 -0.9636 1.00000
300 -0.9313 1.00000
301 -0.9147 1.00000
302 -0.9066 1.00000
303 -0.9018 1.00000
304 -0.8566 1.00000
305 -0.8519 1.00000
306 -0.8462 1.00000
307 -0.7967 1.00000
308 -0.7876 1.00000
309 -0.7726 1.00000
310 -0.7427 1.00000
311 -0.7269 1.00000
312 -0.7238 1.00000
313 -0.7061 1.00000
314 -0.6728 1.00000
315 -0.6611 1.00000
316 -0.6570 1.00000
317 -0.6154 1.00000
318 -0.6076 1.00000
319 -0.6061 1.00000
320 -0.5904 1.00000
321 -0.5472 1.00000
322 -0.5407 1.00000
323 -0.5102 1.00000
324 -0.5035 1.00000
325 -0.4843 1.00000
326 -0.4799 1.00000
327 -0.4767 1.00000
328 -0.4639 1.00001
329 -0.4600 1.00002
330 -0.4307 1.00054
331 -0.4236 1.00104
332 -0.4192 1.00155
333 -0.4130 1.00258
334 -0.4103 1.00320
335 -0.4019 1.00596
336 -0.3843 1.01696
337 -0.3113 0.72481
338 -0.2913 0.39667
339 -0.2858 0.30799
340 -0.2809 0.23553
341 -0.2331 -0.03491
342 -0.2269 -0.03138
343 -0.2210 -0.02634
344 -0.2158 -0.02157
345 -0.2139 -0.01980
346 -0.2088 -0.01551
347 -0.1814 -0.00247
348 -0.1790 -0.00203
349 -0.0621 -0.00000
350 -0.0238 -0.00000
351 -0.0175 -0.00000
352 0.0099 -0.00000
353 0.0129 -0.00000
354 0.0393 -0.00000
355 0.0438 -0.00000
356 0.0533 -0.00000
357 0.2468 -0.00000
358 0.3597 -0.00000
359 0.3816 -0.00000
360 0.3828 -0.00000
361 0.4743 -0.00000
362 0.5155 -0.00000
363 0.5613 -0.00000
364 0.5746 -0.00000
365 0.6267 -0.00000
366 1.1923 0.00000
367 1.3163 0.00000
368 1.3230 0.00000
369 1.4149 0.00000
370 1.4826 0.00000
371 1.5820 0.00000
372 1.6293 0.00000
373 1.6892 0.00000
374 1.6906 0.00000
375 1.7889 0.00000
376 1.8559 0.00000
377 2.0119 0.00000
378 2.0219 0.00000
379 2.1917 0.00000
380 2.2060 0.00000
381 2.6440 0.00000
382 2.6659 0.00000
383 2.7001 0.00000
384 2.7233 0.00000
385 2.9137 0.00000
386 2.9735 0.00000
387 3.2012 0.00000
388 3.2343 0.00000
389 3.2390 0.00000
390 3.2885 0.00000
391 3.4910 0.00000
392 3.6660 0.00000
393 3.7624 0.00000
394 3.8694 0.00000
395 3.9100 0.00000
396 3.9778 0.00000
397 4.0180 0.00000
398 4.0661 0.00000
399 4.1551 0.00000
400 4.1887 0.00000
401 4.6634 0.00000
402 4.9453 0.00000
403 4.9643 0.00000
404 4.9744 0.00000
405 5.1149 0.00000
406 5.1774 0.00000
407 5.2462 0.00000
408 5.3133 0.00000
409 5.3788 0.00000
410 5.3860 0.00000
411 5.4027 0.00000
412 5.4815 0.00000
413 5.6355 0.00000
414 5.6600 0.00000
415 5.6836 0.00000
416 5.8176 0.00000
417 5.8484 0.00000
418 5.8755 0.00000
419 5.8969 0.00000
420 5.9018 0.00000
421 5.9051 0.00000
422 5.9169 0.00000
423 5.9758 0.00000
424 5.9950 0.00000
425 6.0212 0.00000
426 6.1342 0.00000
427 6.2039 0.00000
428 6.2674 0.00000
429 6.4188 0.00000
430 6.4472 0.00000
431 6.4910 0.00000
432 6.5302 0.00000
433 6.6016 0.00000
434 6.6554 0.00000
435 6.6830 0.00000
436 6.6980 0.00000
437 6.7267 0.00000
438 6.7448 0.00000
439 6.7806 0.00000
440 6.8527 0.00000
441 6.8714 0.00000
442 6.9397 0.00000
443 6.9797 0.00000
444 7.0391 0.00000
445 7.0687 0.00000
446 7.1366 0.00000
447 7.1538 0.00000
448 7.2928 0.00000
k-point 4 : 0.0000 0.3333 0.0000
band No. band energies occupation
1 -23.4198 1.00000
2 -21.0099 1.00000
3 -20.8292 1.00000
4 -20.5153 1.00000
5 -12.2606 1.00000
6 -9.7190 1.00000
7 -9.6410 1.00000
8 -8.9695 1.00000
9 -8.5517 1.00000
10 -8.3587 1.00000
11 -8.3564 1.00000
12 -8.2927 1.00000
13 -7.6572 1.00000
14 -7.4681 1.00000
15 -7.4660 1.00000
16 -7.3435 1.00000
17 -7.2311 1.00000
18 -7.1493 1.00000
19 -7.1374 1.00000
20 -7.1354 1.00000
21 -7.1256 1.00000
22 -7.0412 1.00000
23 -6.9519 1.00000
24 -6.9485 1.00000
25 -6.8968 1.00000
26 -6.8609 1.00000
27 -6.7955 1.00000
28 -6.7940 1.00000
29 -6.7551 1.00000
30 -6.7263 1.00000
31 -6.7255 1.00000
32 -6.6296 1.00000
33 -6.6246 1.00000
34 -6.5892 1.00000
35 -6.5137 1.00000
36 -6.5116 1.00000
37 -6.5022 1.00000
38 -6.4043 1.00000
39 -6.3992 1.00000
40 -6.3946 1.00000
41 -6.3748 1.00000
42 -6.3656 1.00000
43 -6.3627 1.00000
44 -6.2589 1.00000
45 -6.2561 1.00000
46 -6.2403 1.00000
47 -6.2003 1.00000
48 -6.1690 1.00000
49 -6.1454 1.00000
50 -6.0811 1.00000
51 -6.0779 1.00000
52 -6.0684 1.00000
53 -6.0510 1.00000
54 -6.0400 1.00000
55 -6.0310 1.00000
56 -6.0113 1.00000
57 -6.0069 1.00000
58 -5.9965 1.00000
59 -5.9896 1.00000
60 -5.9890 1.00000
61 -5.9777 1.00000
62 -5.9758 1.00000
63 -5.9730 1.00000
64 -5.9050 1.00000
65 -5.8959 1.00000
66 -5.8262 1.00000
67 -5.8214 1.00000
68 -5.7654 1.00000
69 -5.7484 1.00000
70 -5.7243 1.00000
71 -5.6594 1.00000
72 -5.6442 1.00000
73 -5.6364 1.00000
74 -5.6328 1.00000
75 -5.5700 1.00000
76 -5.5668 1.00000
77 -5.5303 1.00000
78 -5.4417 1.00000
79 -5.4230 1.00000
80 -5.3306 1.00000
81 -5.3141 1.00000
82 -5.2653 1.00000
83 -5.2605 1.00000
84 -5.2151 1.00000
85 -5.2109 1.00000
86 -5.1893 1.00000
87 -5.1149 1.00000
88 -5.1064 1.00000
89 -5.0932 1.00000
90 -5.0843 1.00000
91 -5.0502 1.00000
92 -5.0464 1.00000
93 -5.0193 1.00000
94 -5.0138 1.00000
95 -4.9855 1.00000
96 -4.9249 1.00000
97 -4.9180 1.00000
98 -4.8640 1.00000
99 -4.8559 1.00000
100 -4.8176 1.00000
101 -4.8126 1.00000
102 -4.7899 1.00000
103 -4.7832 1.00000
104 -4.7812 1.00000
105 -4.7479 1.00000
106 -4.7461 1.00000
107 -4.6654 1.00000
108 -4.6617 1.00000
109 -4.6367 1.00000
110 -4.6291 1.00000
111 -4.5995 1.00000
112 -4.5887 1.00000
113 -4.5463 1.00000
114 -4.5455 1.00000
115 -4.5098 1.00000
116 -4.4199 1.00000
117 -4.4101 1.00000
118 -4.4064 1.00000
119 -4.3687 1.00000
120 -4.3619 1.00000
121 -4.3018 1.00000
122 -4.2930 1.00000
123 -4.2398 1.00000
124 -4.2274 1.00000
125 -4.2153 1.00000
126 -4.1976 1.00000
127 -4.1834 1.00000
128 -4.1669 1.00000
129 -4.1528 1.00000
130 -4.1068 1.00000
131 -4.0982 1.00000
132 -4.0960 1.00000
133 -4.0944 1.00000
134 -4.0838 1.00000
135 -4.0707 1.00000
136 -4.0335 1.00000
137 -4.0256 1.00000
138 -4.0194 1.00000
139 -3.9974 1.00000
140 -3.9894 1.00000
141 -3.9802 1.00000
142 -3.9749 1.00000
143 -3.9313 1.00000
144 -3.9070 1.00000
145 -3.8958 1.00000
146 -3.8088 1.00000
147 -3.8025 1.00000
148 -3.7997 1.00000
149 -3.7884 1.00000
150 -3.7859 1.00000
151 -3.7776 1.00000
152 -3.7547 1.00000
153 -3.7165 1.00000
154 -3.7062 1.00000
155 -3.6947 1.00000
156 -3.6775 1.00000
157 -3.6742 1.00000
158 -3.6356 1.00000
159 -3.6287 1.00000
160 -3.6104 1.00000
161 -3.5975 1.00000
162 -3.5942 1.00000
163 -3.5856 1.00000
164 -3.5806 1.00000
165 -3.5760 1.00000
166 -3.5519 1.00000
167 -3.5460 1.00000
168 -3.5241 1.00000
169 -3.4965 1.00000
170 -3.4722 1.00000
171 -3.4632 1.00000
172 -3.4490 1.00000
173 -3.4387 1.00000
174 -3.4321 1.00000
175 -3.4251 1.00000
176 -3.4160 1.00000
177 -3.4084 1.00000
178 -3.3890 1.00000
179 -3.3837 1.00000
180 -3.3756 1.00000
181 -3.3280 1.00000
182 -3.3110 1.00000
183 -3.3041 1.00000
184 -3.2854 1.00000
185 -3.2753 1.00000
186 -3.2665 1.00000
187 -3.2634 1.00000
188 -3.2295 1.00000
189 -3.2271 1.00000
190 -3.2238 1.00000
191 -3.2150 1.00000
192 -3.2046 1.00000
193 -3.1990 1.00000
194 -3.1967 1.00000
195 -3.1876 1.00000
196 -3.1752 1.00000
197 -3.1420 1.00000
198 -3.1190 1.00000
199 -3.0846 1.00000
200 -3.0410 1.00000
201 -3.0211 1.00000
202 -3.0149 1.00000
203 -2.9968 1.00000
204 -2.9339 1.00000
205 -2.9289 1.00000
206 -2.9238 1.00000
207 -2.9125 1.00000
208 -2.9041 1.00000
209 -2.8622 1.00000
210 -2.8141 1.00000
211 -2.8071 1.00000
212 -2.8031 1.00000
213 -2.7971 1.00000
214 -2.7656 1.00000
215 -2.6525 1.00000
216 -2.6405 1.00000
217 -2.6320 1.00000
218 -2.6268 1.00000
219 -2.6179 1.00000
220 -2.5835 1.00000
221 -2.4838 1.00000
222 -2.4706 1.00000
223 -2.4697 1.00000
224 -2.4662 1.00000
225 -2.4598 1.00000
226 -2.4557 1.00000
227 -2.4530 1.00000
228 -2.4444 1.00000
229 -2.4400 1.00000
230 -2.4317 1.00000
231 -2.4105 1.00000
232 -2.3890 1.00000
233 -2.3712 1.00000
234 -2.3538 1.00000
235 -2.3492 1.00000
236 -2.3348 1.00000
237 -2.2691 1.00000
238 -2.2614 1.00000
239 -2.2571 1.00000
240 -2.2442 1.00000
241 -2.2093 1.00000
242 -2.1985 1.00000
243 -2.1785 1.00000
244 -2.1328 1.00000
245 -2.0845 1.00000
246 -2.0676 1.00000
247 -2.0469 1.00000
248 -2.0216 1.00000
249 -2.0065 1.00000
250 -1.9965 1.00000
251 -1.9917 1.00000
252 -1.9734 1.00000
253 -1.8958 1.00000
254 -1.8947 1.00000
255 -1.8690 1.00000
256 -1.8589 1.00000
257 -1.7952 1.00000
258 -1.7932 1.00000
259 -1.7047 1.00000
260 -1.6988 1.00000
261 -1.6956 1.00000
262 -1.6669 1.00000
263 -1.6613 1.00000
264 -1.6469 1.00000
265 -1.6404 1.00000
266 -1.6012 1.00000
267 -1.5843 1.00000
268 -1.5158 1.00000
269 -1.4984 1.00000
270 -1.4880 1.00000
271 -1.4812 1.00000
272 -1.4763 1.00000
273 -1.4697 1.00000
274 -1.4288 1.00000
275 -1.4236 1.00000
276 -1.4095 1.00000
277 -1.3992 1.00000
278 -1.3974 1.00000
279 -1.3912 1.00000
280 -1.3821 1.00000
281 -1.3597 1.00000
282 -1.3503 1.00000
283 -1.3439 1.00000
284 -1.3187 1.00000
285 -1.2976 1.00000
286 -1.2806 1.00000
287 -1.2647 1.00000
288 -1.2464 1.00000
289 -1.2245 1.00000
290 -1.1922 1.00000
291 -1.1869 1.00000
292 -1.1458 1.00000
293 -1.1329 1.00000
294 -1.1268 1.00000
295 -1.1221 1.00000
296 -1.1156 1.00000
297 -1.0978 1.00000
298 -0.9689 1.00000
299 -0.9617 1.00000
300 -0.9373 1.00000
301 -0.9184 1.00000
302 -0.9079 1.00000
303 -0.9030 1.00000
304 -0.8633 1.00000
305 -0.8562 1.00000
306 -0.8423 1.00000
307 -0.7989 1.00000
308 -0.7890 1.00000
309 -0.7683 1.00000
310 -0.7420 1.00000
311 -0.7256 1.00000
312 -0.7240 1.00000
313 -0.7065 1.00000
314 -0.6733 1.00000
315 -0.6605 1.00000
316 -0.6569 1.00000
317 -0.6137 1.00000
318 -0.6084 1.00000
319 -0.6028 1.00000
320 -0.5955 1.00000
321 -0.5498 1.00000
322 -0.5411 1.00000
323 -0.5080 1.00000
324 -0.5054 1.00000
325 -0.4865 1.00000
326 -0.4830 1.00000
327 -0.4789 1.00000
328 -0.4681 1.00001
329 -0.4595 1.00002
330 -0.4278 1.00071
331 -0.4257 1.00086
332 -0.4154 1.00212
333 -0.4128 1.00264
334 -0.4004 1.00660
335 -0.3955 1.00905
336 -0.3797 1.02098
337 -0.3001 0.54531
338 -0.2853 0.30082
339 -0.2819 0.25001
340 -0.2754 0.16394
341 -0.2286 -0.03260
342 -0.2229 -0.02802
343 -0.2148 -0.02063
344 -0.2128 -0.01886
345 -0.2101 -0.01654
346 -0.2079 -0.01475
347 -0.1810 -0.00240
348 -0.1793 -0.00208
349 -0.0487 -0.00000
350 -0.0304 -0.00000
351 -0.0182 -0.00000
352 0.0017 -0.00000
353 0.0030 -0.00000
354 0.0343 -0.00000
355 0.0372 -0.00000
356 0.0525 -0.00000
357 0.2438 -0.00000
358 0.3638 -0.00000
359 0.3810 -0.00000
360 0.3821 -0.00000
361 0.4754 -0.00000
362 0.5074 -0.00000
363 0.5622 -0.00000
364 0.5711 -0.00000
365 0.6254 -0.00000
366 1.1915 0.00000
367 1.3187 0.00000
368 1.3267 0.00000
369 1.4052 0.00000
370 1.4707 0.00000
371 1.5875 0.00000
372 1.6281 0.00000
373 1.6883 0.00000
374 1.6906 0.00000
375 1.8005 0.00000
376 1.8634 0.00000
377 2.0112 0.00000
378 2.0165 0.00000
379 2.1937 0.00000
380 2.2018 0.00000
381 2.6387 0.00000
382 2.6813 0.00000
383 2.6997 0.00000
384 2.7203 0.00000
385 2.8907 0.00000
386 2.9597 0.00000
387 3.2298 0.00000
388 3.2384 0.00000
389 3.2557 0.00000
390 3.2700 0.00000
391 3.4605 0.00000
392 3.7147 0.00000
393 3.7461 0.00000
394 3.8644 0.00000
395 3.9099 0.00000
396 3.9711 0.00000
397 4.0111 0.00000
398 4.0211 0.00000
399 4.1685 0.00000
400 4.1876 0.00000
401 4.6623 0.00000
402 4.9530 0.00000
403 4.9642 0.00000
404 4.9760 0.00000
405 5.0994 0.00000
406 5.1809 0.00000
407 5.2832 0.00000
408 5.3162 0.00000
409 5.3699 0.00000
410 5.3865 0.00000
411 5.4115 0.00000
412 5.5763 0.00000
413 5.6229 0.00000
414 5.6659 0.00000
415 5.6941 0.00000
416 5.7699 0.00000
417 5.8332 0.00000
418 5.8641 0.00000
419 5.8964 0.00000
420 5.9022 0.00000
421 5.9136 0.00000
422 5.9189 0.00000
423 5.9579 0.00000
424 5.9626 0.00000
425 6.0007 0.00000
426 6.0855 0.00000
427 6.1948 0.00000
428 6.2532 0.00000
429 6.4141 0.00000
430 6.4770 0.00000
431 6.4992 0.00000
432 6.5904 0.00000
433 6.6226 0.00000
434 6.6658 0.00000
435 6.6771 0.00000
436 6.7014 0.00000
437 6.7243 0.00000
438 6.7533 0.00000
439 6.7749 0.00000
440 6.8407 0.00000
441 6.8558 0.00000
442 6.9033 0.00000
443 6.9916 0.00000
444 7.0244 0.00000
445 7.1002 0.00000
446 7.1719 0.00000
447 7.2264 0.00000
448 7.3301 0.00000
k-point 5 : -0.3333 0.3333 0.0000
band No. band energies occupation
1 -23.4198 1.00000
2 -21.0100 1.00000
3 -20.8293 1.00000
4 -20.5153 1.00000
5 -12.2607 1.00000
6 -9.7125 1.00000
7 -9.1899 1.00000
8 -9.1821 1.00000
9 -9.1785 1.00000
10 -8.5515 1.00000
11 -7.8588 1.00000
12 -7.8465 1.00000
13 -7.8393 1.00000
14 -7.4862 1.00000
15 -7.4848 1.00000
16 -7.4835 1.00000
17 -7.1329 1.00000
18 -7.0204 1.00000
19 -7.0153 1.00000
20 -7.0124 1.00000
21 -7.0056 1.00000
22 -7.0053 1.00000
23 -7.0024 1.00000
24 -6.8660 1.00000
25 -6.7473 1.00000
26 -6.7237 1.00000
27 -6.7180 1.00000
28 -6.7144 1.00000
29 -6.7121 1.00000
30 -6.6967 1.00000
31 -6.6534 1.00000
32 -6.6501 1.00000
33 -6.6483 1.00000
34 -6.6475 1.00000
35 -6.6433 1.00000
36 -6.6421 1.00000
37 -6.5140 1.00000
38 -6.5069 1.00000
39 -6.5007 1.00000
40 -6.4993 1.00000
41 -6.4962 1.00000
42 -6.4927 1.00000
43 -6.4507 1.00000
44 -6.4488 1.00000
45 -6.4425 1.00000
46 -6.3710 1.00000
47 -6.2067 1.00000
48 -6.2047 1.00000
49 -6.2023 1.00000
50 -6.2011 1.00000
51 -6.1984 1.00000
52 -6.1971 1.00000
53 -6.0826 1.00000
54 -6.0762 1.00000
55 -6.0740 1.00000
56 -6.0396 1.00000
57 -6.0097 1.00000
58 -6.0084 1.00000
59 -6.0035 1.00000
60 -6.0018 1.00000
61 -6.0003 1.00000
62 -5.7801 1.00000
63 -5.7239 1.00000
64 -5.7201 1.00000
65 -5.7074 1.00000
66 -5.7062 1.00000
67 -5.7022 1.00000
68 -5.7002 1.00000
69 -5.6986 1.00000
70 -5.6877 1.00000
71 -5.6744 1.00000
72 -5.6615 1.00000
73 -5.6583 1.00000
74 -5.5962 1.00000
75 -5.5699 1.00000
76 -5.5633 1.00000
77 -5.5568 1.00000
78 -5.5552 1.00000
79 -5.5525 1.00000
80 -5.4911 1.00000
81 -5.4373 1.00000
82 -5.4343 1.00000
83 -5.4000 1.00000
84 -5.2204 1.00000
85 -5.2160 1.00000
86 -5.2089 1.00000
87 -5.0972 1.00000
88 -5.0885 1.00000
89 -5.0852 1.00000
90 -5.0825 1.00000
91 -5.0814 1.00000
92 -5.0732 1.00000
93 -5.0611 1.00000
94 -5.0599 1.00000
95 -5.0526 1.00000
96 -5.0480 1.00000
97 -5.0328 1.00000
98 -4.9395 1.00000
99 -4.9381 1.00000
100 -4.9362 1.00000
101 -4.8300 1.00000
102 -4.7541 1.00000
103 -4.7494 1.00000
104 -4.7386 1.00000
105 -4.7335 1.00000
106 -4.7315 1.00000
107 -4.7239 1.00000
108 -4.7154 1.00000
109 -4.5950 1.00000
110 -4.5901 1.00000
111 -4.5878 1.00000
112 -4.4776 1.00000
113 -4.4730 1.00000
114 -4.4674 1.00000
115 -4.3861 1.00000
116 -4.3731 1.00000
117 -4.3694 1.00000
118 -4.3631 1.00000
119 -4.3590 1.00000
120 -4.3552 1.00000
121 -4.3519 1.00000
122 -4.3483 1.00000
123 -4.3441 1.00000
124 -4.3408 1.00000
125 -4.3386 1.00000
126 -4.3271 1.00000
127 -4.2043 1.00000
128 -4.1445 1.00000
129 -4.0685 1.00000
130 -4.0637 1.00000
131 -4.0579 1.00000
132 -4.0348 1.00000
133 -4.0298 1.00000
134 -4.0283 1.00000
135 -4.0246 1.00000
136 -4.0139 1.00000
137 -3.9777 1.00000
138 -3.9695 1.00000
139 -3.9591 1.00000
140 -3.9046 1.00000
141 -3.9026 1.00000
142 -3.8933 1.00000
143 -3.8864 1.00000
144 -3.8806 1.00000
145 -3.8714 1.00000
146 -3.8065 1.00000
147 -3.7945 1.00000
148 -3.7894 1.00000
149 -3.7800 1.00000
150 -3.7782 1.00000
151 -3.7766 1.00000
152 -3.7738 1.00000
153 -3.7648 1.00000
154 -3.7538 1.00000
155 -3.7224 1.00000
156 -3.7151 1.00000
157 -3.7070 1.00000
158 -3.7025 1.00000
159 -3.6977 1.00000
160 -3.6774 1.00000
161 -3.6565 1.00000
162 -3.6376 1.00000
163 -3.6287 1.00000
164 -3.5941 1.00000
165 -3.5817 1.00000
166 -3.5744 1.00000
167 -3.5276 1.00000
168 -3.5005 1.00000
169 -3.4990 1.00000
170 -3.4964 1.00000
171 -3.4894 1.00000
172 -3.4858 1.00000
173 -3.4792 1.00000
174 -3.4790 1.00000
175 -3.4759 1.00000
176 -3.4597 1.00000
177 -3.4492 1.00000
178 -3.4391 1.00000
179 -3.4116 1.00000
180 -3.4049 1.00000
181 -3.4014 1.00000
182 -3.3961 1.00000
183 -3.3574 1.00000
184 -3.3494 1.00000
185 -3.3421 1.00000
186 -3.3224 1.00000
187 -3.3191 1.00000
188 -3.2951 1.00000
189 -3.2526 1.00000
190 -3.2374 1.00000
191 -3.1917 1.00000
192 -3.1776 1.00000
193 -3.1771 1.00000
194 -3.1688 1.00000
195 -3.1622 1.00000
196 -3.1323 1.00000
197 -3.0810 1.00000
198 -3.0610 1.00000
199 -3.0462 1.00000
200 -3.0439 1.00000
201 -3.0332 1.00000
202 -3.0066 1.00000
203 -2.9933 1.00000
204 -2.9853 1.00000
205 -2.9768 1.00000
206 -2.9171 1.00000
207 -2.8953 1.00000
208 -2.8750 1.00000
209 -2.8732 1.00000
210 -2.7765 1.00000
211 -2.7630 1.00000
212 -2.7526 1.00000
213 -2.5118 1.00000
214 -2.5022 1.00000
215 -2.4903 1.00000
216 -2.4283 1.00000
217 -2.4213 1.00000
218 -2.4145 1.00000
219 -2.4108 1.00000
220 -2.4090 1.00000
221 -2.4071 1.00000
222 -2.3848 1.00000
223 -2.3779 1.00000
224 -2.3695 1.00000
225 -2.3545 1.00000
226 -2.3246 1.00000
227 -2.3232 1.00000
228 -2.3068 1.00000
229 -2.2884 1.00000
230 -2.2690 1.00000
231 -2.2674 1.00000
232 -2.2581 1.00000
233 -2.2557 1.00000
234 -2.2479 1.00000
235 -2.2441 1.00000
236 -2.2332 1.00000
237 -2.2160 1.00000
238 -2.1957 1.00000
239 -2.1440 1.00000
240 -2.1389 1.00000
241 -2.1329 1.00000
242 -2.1299 1.00000
243 -2.1200 1.00000
244 -2.1167 1.00000
245 -2.1012 1.00000
246 -2.0682 1.00000
247 -2.0138 1.00000
248 -1.9960 1.00000
249 -1.9947 1.00000
250 -1.9894 1.00000
251 -1.9838 1.00000
252 -1.9703 1.00000
253 -1.9641 1.00000
254 -1.9590 1.00000
255 -1.9451 1.00000
256 -1.9370 1.00000
257 -1.9173 1.00000
258 -1.8972 1.00000
259 -1.8932 1.00000
260 -1.8886 1.00000
261 -1.8540 1.00000
262 -1.6681 1.00000
263 -1.6561 1.00000
264 -1.5868 1.00000
265 -1.5539 1.00000
266 -1.5439 1.00000
267 -1.5360 1.00000
268 -1.4942 1.00000
269 -1.4908 1.00000
270 -1.4861 1.00000
271 -1.4826 1.00000
272 -1.4813 1.00000
273 -1.4614 1.00000
274 -1.3845 1.00000
275 -1.3803 1.00000
276 -1.3662 1.00000
277 -1.2825 1.00000
278 -1.2794 1.00000
279 -1.2769 1.00000
280 -1.2728 1.00000
281 -1.2714 1.00000
282 -1.2682 1.00000
283 -1.2554 1.00000
284 -1.2446 1.00000
285 -1.2143 1.00000
286 -1.1485 1.00000
287 -1.1407 1.00000
288 -1.1250 1.00000
289 -1.1188 1.00000
290 -1.1159 1.00000
291 -1.1125 1.00000
292 -1.1109 1.00000
293 -1.1040 1.00000
294 -1.1007 1.00000
295 -1.0975 1.00000
296 -1.0904 1.00000
297 -1.0775 1.00000
298 -1.0751 1.00000
299 -1.0690 1.00000
300 -1.0618 1.00000
301 -1.0086 1.00000
302 -1.0019 1.00000
303 -0.9626 1.00000
304 -0.9056 1.00000
305 -0.8223 1.00000
306 -0.8171 1.00000
307 -0.8157 1.00000
308 -0.8086 1.00000
309 -0.8023 1.00000
310 -0.7914 1.00000
311 -0.7060 1.00000
312 -0.7033 1.00000
313 -0.6998 1.00000
314 -0.6317 1.00000
315 -0.6284 1.00000
316 -0.6259 1.00000
317 -0.6249 1.00000
318 -0.6193 1.00000
319 -0.6075 1.00000
320 -0.5955 1.00000
321 -0.5884 1.00000
322 -0.5821 1.00000
323 -0.5350 1.00000
324 -0.5265 1.00000
325 -0.5253 1.00000
326 -0.5226 1.00000
327 -0.5191 1.00000
328 -0.5190 1.00000
329 -0.4791 1.00000
330 -0.4752 1.00000
331 -0.4727 1.00000
332 -0.4693 1.00001
333 -0.4659 1.00001
334 -0.4642 1.00001
335 -0.4591 1.00002
336 -0.4559 1.00004
337 -0.4544 1.00004
338 -0.4477 1.00009
339 -0.4438 1.00014
340 -0.4307 1.00054
341 -0.4229 1.00112
342 -0.4063 1.00432
343 -0.3600 1.03535
344 -0.1863 -0.00363
345 -0.1833 -0.00288
346 -0.1787 -0.00198
347 -0.1752 -0.00147
348 -0.1690 -0.00085
349 -0.1629 -0.00047
350 -0.1323 -0.00002
351 -0.1281 -0.00001
352 -0.1252 -0.00001
353 0.1577 -0.00000
354 0.1604 -0.00000
355 0.1660 -0.00000
356 0.1678 -0.00000
357 0.1708 -0.00000
358 0.1737 -0.00000
359 0.3857 -0.00000
360 0.3897 -0.00000
361 0.3951 -0.00000
362 0.3975 -0.00000
363 0.4008 -0.00000
364 0.4028 -0.00000
365 0.5064 -0.00000
366 0.5188 -0.00000
367 0.5482 -0.00000
368 0.9222 -0.00000
369 0.9468 -0.00000
370 1.0228 -0.00000
371 1.4096 0.00000
372 1.4207 0.00000
373 1.4402 0.00000
374 1.4447 0.00000
375 1.4641 0.00000
376 1.5230 0.00000
377 2.4458 0.00000
378 2.4908 0.00000
379 2.5420 0.00000
380 2.5942 0.00000
381 2.6219 0.00000
382 2.6899 0.00000
383 3.0023 0.00000
384 3.0085 0.00000
385 3.0155 0.00000
386 3.3670 0.00000
387 3.4766 0.00000
388 3.4888 0.00000
389 3.5112 0.00000
390 3.6765 0.00000
391 3.7119 0.00000
392 3.7235 0.00000
393 3.7433 0.00000
394 3.7686 0.00000
395 3.8249 0.00000
396 3.9436 0.00000
397 3.9577 0.00000
398 3.9881 0.00000
399 4.3488 0.00000
400 4.3529 0.00000
401 4.3812 0.00000
402 4.6108 0.00000
403 4.6244 0.00000
404 4.6588 0.00000
405 4.6768 0.00000
406 5.0371 0.00000
407 5.1463 0.00000
408 5.2639 0.00000
409 5.3082 0.00000
410 5.3675 0.00000
411 5.4290 0.00000
412 5.5480 0.00000
413 5.6771 0.00000
414 5.7176 0.00000
415 5.7371 0.00000
416 5.7668 0.00000
417 5.7810 0.00000
418 5.8069 0.00000
419 5.8955 0.00000
420 5.9395 0.00000
421 5.9661 0.00000
422 6.0995 0.00000
423 6.1877 0.00000
424 6.2142 0.00000
425 6.3122 0.00000
426 6.3233 0.00000
427 6.3424 0.00000
428 6.3732 0.00000
429 6.3996 0.00000
430 6.4206 0.00000
431 6.4459 0.00000
432 6.5011 0.00000
433 6.5388 0.00000
434 6.5633 0.00000
435 6.5753 0.00000
436 6.6080 0.00000
437 6.7332 0.00000
438 6.7835 0.00000
439 6.8466 0.00000
440 6.9175 0.00000
441 6.9371 0.00000
442 6.9581 0.00000
443 7.2211 0.00000
444 7.2920 0.00000
445 7.4130 0.00000
446 7.4520 0.00000
447 7.5036 0.00000
448 7.5797 0.00000
Fermi energy: -0.2974597659
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.4198 1.00000
2 -21.0098 1.00000
3 -20.8293 1.00000
4 -20.5154 1.00000
5 -12.2608 1.00000
6 -9.8957 1.00000
7 -9.7077 1.00000
8 -8.5529 1.00000
9 -8.5323 1.00000
10 -8.0583 1.00000
11 -8.0538 1.00000
12 -8.0526 1.00000
13 -8.0516 1.00000
14 -8.0495 1.00000
15 -8.0459 1.00000
16 -7.4389 1.00000
17 -7.3740 1.00000
18 -7.1404 1.00000
19 -7.1236 1.00000
20 -7.1208 1.00000
21 -7.1034 1.00000
22 -6.9875 1.00000
23 -6.9806 1.00000
24 -6.9802 1.00000
25 -6.9761 1.00000
26 -6.9644 1.00000
27 -6.9618 1.00000
28 -6.9613 1.00000
29 -6.9578 1.00000
30 -6.9373 1.00000
31 -6.8521 1.00000
32 -6.5209 1.00000
33 -6.5182 1.00000
34 -6.5174 1.00000
35 -6.3755 1.00000
36 -6.2570 1.00000
37 -6.2185 1.00000
38 -6.2172 1.00000
39 -6.2148 1.00000
40 -6.2141 1.00000
41 -6.2113 1.00000
42 -6.2097 1.00000
43 -6.2072 1.00000
44 -6.2057 1.00000
45 -6.2053 1.00000
46 -6.2040 1.00000
47 -6.2009 1.00000
48 -6.2006 1.00000
49 -6.1975 1.00000
50 -6.1956 1.00000
51 -6.1196 1.00000
52 -6.1124 1.00000
53 -6.1109 1.00000
54 -6.0534 1.00000
55 -6.0515 1.00000
56 -6.0482 1.00000
57 -6.0461 1.00000
58 -6.0437 1.00000
59 -6.0420 1.00000
60 -5.9179 1.00000
61 -5.8598 1.00000
62 -5.8561 1.00000
63 -5.8534 1.00000
64 -5.8501 1.00000
65 -5.8445 1.00000
66 -5.7333 1.00000
67 -5.7310 1.00000
68 -5.7280 1.00000
69 -5.7257 1.00000
70 -5.7219 1.00000
71 -5.7216 1.00000
72 -5.5441 1.00000
73 -5.3831 1.00000
74 -5.3805 1.00000
75 -5.3781 1.00000
76 -5.3776 1.00000
77 -5.3754 1.00000
78 -5.3626 1.00000
79 -5.2880 1.00000
80 -5.2839 1.00000
81 -5.2533 1.00000
82 -5.2307 1.00000
83 -5.2233 1.00000
84 -5.2169 1.00000
85 -5.2154 1.00000
86 -5.2136 1.00000
87 -5.2062 1.00000
88 -5.1801 1.00000
89 -5.1761 1.00000
90 -5.1746 1.00000
91 -5.1733 1.00000
92 -5.1721 1.00000
93 -5.1613 1.00000
94 -4.7813 1.00000
95 -4.7791 1.00000
96 -4.7724 1.00000
97 -4.7631 1.00000
98 -4.7620 1.00000
99 -4.7589 1.00000
100 -4.7157 1.00000
101 -4.7155 1.00000
102 -4.7109 1.00000
103 -4.7084 1.00000
104 -4.7075 1.00000
105 -4.7041 1.00000
106 -4.7036 1.00000
107 -4.7023 1.00000
108 -4.7016 1.00000
109 -4.6999 1.00000
110 -4.6949 1.00000
111 -4.6796 1.00000
112 -4.5818 1.00000
113 -4.5768 1.00000
114 -4.5733 1.00000
115 -4.5708 1.00000
116 -4.5705 1.00000
117 -4.5671 1.00000
118 -4.3417 1.00000
119 -4.3122 1.00000
120 -4.2906 1.00000
121 -4.2870 1.00000
122 -4.2805 1.00000
123 -4.2754 1.00000
124 -4.2732 1.00000
125 -4.2687 1.00000
126 -4.2659 1.00000
127 -4.2049 1.00000
128 -4.2019 1.00000
129 -4.1948 1.00000
130 -4.1739 1.00000
131 -4.1573 1.00000
132 -4.1350 1.00000
133 -4.1276 1.00000
134 -4.1231 1.00000
135 -4.1207 1.00000
136 -4.1180 1.00000
137 -4.1123 1.00000
138 -4.0852 1.00000
139 -3.9815 1.00000
140 -3.9796 1.00000
141 -3.9785 1.00000
142 -3.9762 1.00000
143 -3.9733 1.00000
144 -3.9682 1.00000
145 -3.9597 1.00000
146 -3.9592 1.00000
147 -3.9488 1.00000
148 -3.8480 1.00000
149 -3.8458 1.00000
150 -3.7540 1.00000
151 -3.7495 1.00000
152 -3.7447 1.00000
153 -3.7427 1.00000
154 -3.7420 1.00000
155 -3.7358 1.00000
156 -3.6542 1.00000
157 -3.6496 1.00000
158 -3.6429 1.00000
159 -3.5393 1.00000
160 -3.4957 1.00000
161 -3.4935 1.00000
162 -3.4904 1.00000
163 -3.4875 1.00000
164 -3.4847 1.00000
165 -3.4840 1.00000
166 -3.4015 1.00000
167 -3.3885 1.00000
168 -3.3876 1.00000
169 -3.3793 1.00000
170 -3.3765 1.00000
171 -3.3691 1.00000
172 -3.3678 1.00000
173 -3.3448 1.00000
174 -3.3268 1.00000
175 -3.3143 1.00000
176 -3.3129 1.00000
177 -3.3007 1.00000
178 -3.2993 1.00000
179 -3.2977 1.00000
180 -3.2952 1.00000
181 -3.2936 1.00000
182 -3.2912 1.00000
183 -3.2897 1.00000
184 -3.2855 1.00000
185 -3.2841 1.00000
186 -3.2824 1.00000
187 -3.2794 1.00000
188 -3.2764 1.00000
189 -3.2721 1.00000
190 -3.2688 1.00000
191 -3.2660 1.00000
192 -3.2637 1.00000
193 -3.2462 1.00000
194 -3.2035 1.00000
195 -3.1658 1.00000
196 -3.1565 1.00000
197 -3.1526 1.00000
198 -3.1485 1.00000
199 -3.1416 1.00000
200 -3.1314 1.00000
201 -3.1152 1.00000
202 -3.0973 1.00000
203 -3.0883 1.00000
204 -3.0843 1.00000
205 -3.0801 1.00000
206 -3.0663 1.00000
207 -3.0298 1.00000
208 -3.0224 1.00000
209 -2.9998 1.00000
210 -2.9876 1.00000
211 -2.9812 1.00000
212 -2.9710 1.00000
213 -2.9666 1.00000
214 -2.9643 1.00000
215 -2.9632 1.00000
216 -2.9406 1.00000
217 -2.7497 1.00000
218 -2.5898 1.00000
219 -2.5890 1.00000
220 -2.5838 1.00000
221 -2.5798 1.00000
222 -2.5781 1.00000
223 -2.5756 1.00000
224 -2.5284 1.00000
225 -2.5281 1.00000
226 -2.5213 1.00000
227 -2.5193 1.00000
228 -2.5185 1.00000
229 -2.5115 1.00000
230 -2.4664 1.00000
231 -2.4603 1.00000
232 -2.4556 1.00000
233 -2.4054 1.00000
234 -2.3912 1.00000
235 -2.3866 1.00000
236 -2.3191 1.00000
237 -2.3148 1.00000
238 -2.3134 1.00000
239 -2.3094 1.00000
240 -2.3081 1.00000
241 -2.3037 1.00000
242 -2.2684 1.00000
243 -2.2323 1.00000
244 -2.2253 1.00000
245 -2.2237 1.00000
246 -2.2140 1.00000
247 -2.1411 1.00000
248 -2.0119 1.00000
249 -1.9441 1.00000
250 -1.9316 1.00000
251 -1.9299 1.00000
252 -1.9237 1.00000
253 -1.9229 1.00000
254 -1.9203 1.00000
255 -1.8850 1.00000
256 -1.8643 1.00000
257 -1.8531 1.00000
258 -1.8487 1.00000
259 -1.8415 1.00000
260 -1.8395 1.00000
261 -1.8379 1.00000
262 -1.8351 1.00000
263 -1.8121 1.00000
264 -1.8100 1.00000
265 -1.8062 1.00000
266 -1.8050 1.00000
267 -1.8032 1.00000
268 -1.7954 1.00000
269 -1.6393 1.00000
270 -1.6342 1.00000
271 -1.6307 1.00000
272 -1.6282 1.00000
273 -1.6236 1.00000
274 -1.6195 1.00000
275 -1.5769 1.00000
276 -1.5689 1.00000
277 -1.5626 1.00000
278 -1.5603 1.00000
279 -1.5517 1.00000
280 -1.5239 1.00000
281 -1.5190 1.00000
282 -1.5137 1.00000
283 -1.5091 1.00000
284 -1.5050 1.00000
285 -1.4953 1.00000
286 -1.4855 1.00000
287 -1.4737 1.00000
288 -1.3783 1.00000
289 -1.3585 1.00000
290 -1.3567 1.00000
291 -1.3523 1.00000
292 -1.3475 1.00000
293 -1.3429 1.00000
294 -1.3367 1.00000
295 -1.2424 1.00000
296 -1.2388 1.00000
297 -1.2343 1.00000
298 -1.0669 1.00000
299 -1.0517 1.00000
300 -1.0356 1.00000
301 -0.8380 1.00000
302 -0.8324 1.00000
303 -0.8304 1.00000
304 -0.8288 1.00000
305 -0.8258 1.00000
306 -0.8243 1.00000
307 -0.7651 1.00000
308 -0.7611 1.00000
309 -0.6876 1.00000
310 -0.6432 1.00000
311 -0.6389 1.00000
312 -0.6313 1.00000
313 -0.6281 1.00000
314 -0.6154 1.00000
315 -0.5769 1.00000
316 -0.5166 1.00000
317 -0.5085 1.00000
318 -0.4799 1.00000
319 -0.4304 1.00055
320 -0.4280 1.00070
321 -0.4263 1.00081
322 -0.3249 0.89526
323 -0.3098 0.70201
324 -0.2663 0.06989
325 -0.2651 0.05995
326 -0.2616 0.03424
327 -0.2593 0.02001
328 -0.2578 0.01193
329 -0.2552 -0.00053
330 -0.2516 -0.01436
331 -0.2495 -0.02048
332 -0.2490 -0.02167
333 -0.2431 -0.03195
334 -0.2411 -0.03379
335 -0.2327 -0.03475
336 -0.1956 -0.00707
337 -0.1945 -0.00657
338 -0.1909 -0.00510
339 -0.0590 -0.00000
340 -0.0423 -0.00000
341 -0.0271 -0.00000
342 -0.0242 -0.00000
343 -0.0170 -0.00000
344 -0.0165 -0.00000
345 -0.0141 -0.00000
346 -0.0063 -0.00000
347 0.0002 -0.00000
348 0.0027 -0.00000
349 0.0071 -0.00000
350 0.0078 -0.00000
351 0.0116 -0.00000
352 0.0140 -0.00000
353 0.0886 -0.00000
354 0.2889 -0.00000
355 0.2912 -0.00000
356 0.2928 -0.00000
357 0.3162 -0.00000
358 0.3167 -0.00000
359 0.3184 -0.00000
360 0.3762 -0.00000
361 0.6472 -0.00000
362 0.6598 -0.00000
363 0.6857 -0.00000
364 1.7705 0.00000
365 1.7724 0.00000
366 1.7734 0.00000
367 1.7739 0.00000
368 1.7748 0.00000
369 1.7762 0.00000
370 2.0038 0.00000
371 2.0396 0.00000
372 2.0751 0.00000
373 2.0854 0.00000
374 2.0936 0.00000
375 2.0978 0.00000
376 2.1119 0.00000
377 2.1347 0.00000
378 2.2043 0.00000
379 2.2930 0.00000
380 2.3027 0.00000
381 2.3084 0.00000
382 2.3129 0.00000
383 2.3168 0.00000
384 2.3671 0.00000
385 2.4368 0.00000
386 2.4423 0.00000
387 2.4521 0.00000
388 2.7746 0.00000
389 2.7814 0.00000
390 2.7954 0.00000
391 3.2717 0.00000
392 3.3872 0.00000
393 3.4069 0.00000
394 3.4278 0.00000
395 3.4481 0.00000
396 3.4806 0.00000
397 3.6222 0.00000
398 4.2361 0.00000
399 4.3788 0.00000
400 4.3999 0.00000
401 4.4131 0.00000
402 4.4653 0.00000
403 4.4715 0.00000
404 4.7150 0.00000
405 4.8866 0.00000
406 5.1815 0.00000
407 5.1885 0.00000
408 5.2373 0.00000
409 5.2718 0.00000
410 5.2974 0.00000
411 5.3247 0.00000
412 5.3340 0.00000
413 5.6352 0.00000
414 5.6774 0.00000
415 5.7217 0.00000
416 5.7333 0.00000
417 5.7955 0.00000
418 5.8306 0.00000
419 5.8560 0.00000
420 5.9296 0.00000
421 6.1059 0.00000
422 6.1417 0.00000
423 6.2371 0.00000
424 6.2892 0.00000
425 6.3148 0.00000
426 6.3613 0.00000
427 6.3891 0.00000
428 6.4300 0.00000
429 6.4584 0.00000
430 6.5373 0.00000
431 6.7635 0.00000
432 6.8441 0.00000
433 6.9038 0.00000
434 6.9331 0.00000
435 6.9778 0.00000
436 7.0426 0.00000
437 7.0808 0.00000
438 7.1679 0.00000
439 7.3101 0.00000
440 7.3807 0.00000
441 7.4258 0.00000
442 7.4805 0.00000
443 7.4935 0.00000
444 7.5133 0.00000
445 7.5533 0.00000
446 7.5982 0.00000
447 8.8142 0.00000
448 8.8947 0.00000
k-point 2 : 0.3333 -0.0000 0.0000
band No. band energies occupation
1 -23.4198 1.00000
2 -21.0099 1.00000
3 -20.8291 1.00000
4 -20.5153 1.00000
5 -12.2607 1.00000
6 -9.7184 1.00000
7 -9.6415 1.00000
8 -8.9691 1.00000
9 -8.5527 1.00000
10 -8.3586 1.00000
11 -8.3564 1.00000
12 -8.2929 1.00000
13 -7.6574 1.00000
14 -7.4696 1.00000
15 -7.4667 1.00000
16 -7.3400 1.00000
17 -7.2335 1.00000
18 -7.1477 1.00000
19 -7.1376 1.00000
20 -7.1318 1.00000
21 -7.1240 1.00000
22 -7.0416 1.00000
23 -6.9531 1.00000
24 -6.9486 1.00000
25 -6.8970 1.00000
26 -6.8604 1.00000
27 -6.7956 1.00000
28 -6.7941 1.00000
29 -6.7583 1.00000
30 -6.7284 1.00000
31 -6.7261 1.00000
32 -6.6276 1.00000
33 -6.6219 1.00000
34 -6.5914 1.00000
35 -6.5132 1.00000
36 -6.5113 1.00000
37 -6.5032 1.00000
38 -6.4073 1.00000
39 -6.3973 1.00000
40 -6.3931 1.00000
41 -6.3757 1.00000
42 -6.3650 1.00000
43 -6.3621 1.00000
44 -6.2595 1.00000
45 -6.2531 1.00000
46 -6.2465 1.00000
47 -6.2104 1.00000
48 -6.1567 1.00000
49 -6.1477 1.00000
50 -6.0826 1.00000
51 -6.0804 1.00000
52 -6.0603 1.00000
53 -6.0530 1.00000
54 -6.0362 1.00000
55 -6.0305 1.00000
56 -6.0248 1.00000
57 -6.0075 1.00000
58 -5.9933 1.00000
59 -5.9896 1.00000
60 -5.9872 1.00000
61 -5.9793 1.00000
62 -5.9761 1.00000
63 -5.9717 1.00000
64 -5.8977 1.00000
65 -5.8959 1.00000
66 -5.8246 1.00000
67 -5.8209 1.00000
68 -5.7778 1.00000
69 -5.7382 1.00000
70 -5.7245 1.00000
71 -5.6556 1.00000
72 -5.6445 1.00000
73 -5.6356 1.00000
74 -5.6319 1.00000
75 -5.5667 1.00000
76 -5.5637 1.00000
77 -5.5291 1.00000
78 -5.4439 1.00000
79 -5.4314 1.00000
80 -5.3328 1.00000
81 -5.3226 1.00000
82 -5.2656 1.00000
83 -5.2631 1.00000
84 -5.2183 1.00000
85 -5.2056 1.00000
86 -5.1876 1.00000
87 -5.1162 1.00000
88 -5.1094 1.00000
89 -5.0917 1.00000
90 -5.0862 1.00000
91 -5.0503 1.00000
92 -5.0432 1.00000
93 -5.0243 1.00000
94 -5.0089 1.00000
95 -4.9814 1.00000
96 -4.9243 1.00000
97 -4.9202 1.00000
98 -4.8647 1.00000
99 -4.8588 1.00000
100 -4.8190 1.00000
101 -4.8139 1.00000
102 -4.7918 1.00000
103 -4.7868 1.00000
104 -4.7793 1.00000
105 -4.7443 1.00000
106 -4.7417 1.00000
107 -4.6677 1.00000
108 -4.6618 1.00000
109 -4.6361 1.00000
110 -4.6219 1.00000
111 -4.6001 1.00000
112 -4.5942 1.00000
113 -4.5462 1.00000
114 -4.5449 1.00000
115 -4.5107 1.00000
116 -4.4147 1.00000
117 -4.4083 1.00000
118 -4.4005 1.00000
119 -4.3709 1.00000
120 -4.3634 1.00000
121 -4.3118 1.00000
122 -4.2990 1.00000
123 -4.2394 1.00000
124 -4.2221 1.00000
125 -4.2068 1.00000
126 -4.2021 1.00000
127 -4.1889 1.00000
128 -4.1715 1.00000
129 -4.1367 1.00000
130 -4.1328 1.00000
131 -4.1058 1.00000
132 -4.0980 1.00000
133 -4.0949 1.00000
134 -4.0860 1.00000
135 -4.0568 1.00000
136 -4.0453 1.00000
137 -4.0261 1.00000
138 -4.0176 1.00000
139 -3.9943 1.00000
140 -3.9880 1.00000
141 -3.9734 1.00000
142 -3.9705 1.00000
143 -3.9338 1.00000
144 -3.9086 1.00000
145 -3.8898 1.00000
146 -3.8116 1.00000
147 -3.8077 1.00000
148 -3.7989 1.00000
149 -3.7929 1.00000
150 -3.7862 1.00000
151 -3.7777 1.00000
152 -3.7557 1.00000
153 -3.7261 1.00000
154 -3.7072 1.00000
155 -3.6951 1.00000
156 -3.6730 1.00000
157 -3.6663 1.00000
158 -3.6420 1.00000
159 -3.6309 1.00000
160 -3.6069 1.00000
161 -3.5891 1.00000
162 -3.5845 1.00000
163 -3.5835 1.00000
164 -3.5777 1.00000
165 -3.5697 1.00000
166 -3.5428 1.00000
167 -3.5336 1.00000
168 -3.5235 1.00000
169 -3.4895 1.00000
170 -3.4700 1.00000
171 -3.4637 1.00000
172 -3.4538 1.00000
173 -3.4386 1.00000
174 -3.4246 1.00000
175 -3.4194 1.00000
176 -3.4079 1.00000
177 -3.3988 1.00000
178 -3.3844 1.00000
179 -3.3834 1.00000
180 -3.3672 1.00000
181 -3.3306 1.00000
182 -3.3167 1.00000
183 -3.3029 1.00000
184 -3.2838 1.00000
185 -3.2722 1.00000
186 -3.2640 1.00000
187 -3.2555 1.00000
188 -3.2522 1.00000
189 -3.2335 1.00000
190 -3.2274 1.00000
191 -3.2219 1.00000
192 -3.2179 1.00000
193 -3.2135 1.00000
194 -3.1918 1.00000
195 -3.1901 1.00000
196 -3.1761 1.00000
197 -3.1508 1.00000
198 -3.1204 1.00000
199 -3.0901 1.00000
200 -3.0548 1.00000
201 -3.0236 1.00000
202 -3.0048 1.00000
203 -2.9846 1.00000
204 -2.9368 1.00000
205 -2.9261 1.00000
206 -2.9236 1.00000
207 -2.9101 1.00000
208 -2.8987 1.00000
209 -2.8624 1.00000
210 -2.8095 1.00000
211 -2.8055 1.00000
212 -2.7998 1.00000
213 -2.7947 1.00000
214 -2.7763 1.00000
215 -2.6488 1.00000
216 -2.6426 1.00000
217 -2.6333 1.00000
218 -2.6276 1.00000
219 -2.6100 1.00000
220 -2.5856 1.00000
221 -2.4809 1.00000
222 -2.4697 1.00000
223 -2.4675 1.00000
224 -2.4653 1.00000
225 -2.4605 1.00000
226 -2.4551 1.00000
227 -2.4521 1.00000
228 -2.4462 1.00000
229 -2.4302 1.00000
230 -2.4274 1.00000
231 -2.4181 1.00000
232 -2.3875 1.00000
233 -2.3692 1.00000
234 -2.3640 1.00000
235 -2.3487 1.00000
236 -2.3444 1.00000
237 -2.2675 1.00000
238 -2.2605 1.00000
239 -2.2461 1.00000
240 -2.2403 1.00000
241 -2.2123 1.00000
242 -2.2013 1.00000
243 -2.1916 1.00000
244 -2.1372 1.00000
245 -2.0838 1.00000
246 -2.0755 1.00000
247 -2.0521 1.00000
248 -2.0214 1.00000
249 -2.0112 1.00000
250 -2.0001 1.00000
251 -1.9855 1.00000
252 -1.9742 1.00000
253 -1.8982 1.00000
254 -1.8877 1.00000
255 -1.8716 1.00000
256 -1.8401 1.00000
257 -1.7988 1.00000
258 -1.7948 1.00000
259 -1.7075 1.00000
260 -1.6930 1.00000
261 -1.6902 1.00000
262 -1.6663 1.00000
263 -1.6620 1.00000
264 -1.6480 1.00000
265 -1.6459 1.00000
266 -1.5999 1.00000
267 -1.5867 1.00000
268 -1.5195 1.00000
269 -1.5037 1.00000
270 -1.4856 1.00000
271 -1.4787 1.00000
272 -1.4780 1.00000
273 -1.4635 1.00000
274 -1.4316 1.00000
275 -1.4207 1.00000
276 -1.4049 1.00000
277 -1.4000 1.00000
278 -1.3962 1.00000
279 -1.3920 1.00000
280 -1.3828 1.00000
281 -1.3612 1.00000
282 -1.3533 1.00000
283 -1.3439 1.00000
284 -1.3120 1.00000
285 -1.2983 1.00000
286 -1.2743 1.00000
287 -1.2655 1.00000
288 -1.2426 1.00000
289 -1.2331 1.00000
290 -1.1930 1.00000
291 -1.1888 1.00000
292 -1.1488 1.00000
293 -1.1296 1.00000
294 -1.1284 1.00000
295 -1.1263 1.00000
296 -1.1153 1.00000
297 -1.0905 1.00000
298 -0.9684 1.00000
299 -0.9631 1.00000
300 -0.9310 1.00000
301 -0.9136 1.00000
302 -0.9071 1.00000
303 -0.9004 1.00000
304 -0.8767 1.00000
305 -0.8533 1.00000
306 -0.8430 1.00000
307 -0.7971 1.00000
308 -0.7881 1.00000
309 -0.7705 1.00000
310 -0.7379 1.00000
311 -0.7255 1.00000
312 -0.7224 1.00000
313 -0.7168 1.00000
314 -0.6729 1.00000
315 -0.6613 1.00000
316 -0.6571 1.00000
317 -0.6156 1.00000
318 -0.6110 1.00000
319 -0.6009 1.00000
320 -0.5949 1.00000
321 -0.5446 1.00000
322 -0.5374 1.00000
323 -0.5079 1.00000
324 -0.5051 1.00000
325 -0.4854 1.00000
326 -0.4818 1.00000
327 -0.4783 1.00000
328 -0.4626 1.00002
329 -0.4610 1.00002
330 -0.4306 1.00054
331 -0.4256 1.00087
332 -0.4157 1.00208
333 -0.4137 1.00245
334 -0.4098 1.00332
335 -0.3975 1.00797
336 -0.3875 1.01444
337 -0.3079 0.67234
338 -0.2894 0.36599
339 -0.2846 0.28972
340 -0.2811 0.23878
341 -0.2312 -0.03412
342 -0.2271 -0.03150
343 -0.2207 -0.02608
344 -0.2143 -0.02019
345 -0.2110 -0.01725
346 -0.2080 -0.01485
347 -0.1819 -0.00258
348 -0.1790 -0.00204
349 -0.0546 -0.00000
350 -0.0328 -0.00000
351 -0.0183 -0.00000
352 0.0064 -0.00000
353 0.0095 -0.00000
354 0.0367 -0.00000
355 0.0422 -0.00000
356 0.0527 -0.00000
357 0.2446 -0.00000
358 0.3590 -0.00000
359 0.3814 -0.00000
360 0.3823 -0.00000
361 0.4843 -0.00000
362 0.5083 -0.00000
363 0.5634 -0.00000
364 0.5689 -0.00000
365 0.6205 -0.00000
366 1.1931 0.00000
367 1.3169 0.00000
368 1.3246 0.00000
369 1.4128 0.00000
370 1.4877 0.00000
371 1.5890 0.00000
372 1.6183 0.00000
373 1.6894 0.00000
374 1.6916 0.00000
375 1.8055 0.00000
376 1.8386 0.00000
377 2.0105 0.00000
378 2.0277 0.00000
379 2.1924 0.00000
380 2.2111 0.00000
381 2.6460 0.00000
382 2.6666 0.00000
383 2.7003 0.00000
384 2.7322 0.00000
385 2.9031 0.00000
386 2.9661 0.00000
387 3.2270 0.00000
388 3.2343 0.00000
389 3.2432 0.00000
390 3.2827 0.00000
391 3.4759 0.00000
392 3.7003 0.00000
393 3.7343 0.00000
394 3.8640 0.00000
395 3.9362 0.00000
396 3.9839 0.00000
397 4.0188 0.00000
398 4.0251 0.00000
399 4.1611 0.00000
400 4.1816 0.00000
401 4.6274 0.00000
402 4.9621 0.00000
403 4.9668 0.00000
404 5.0266 0.00000
405 5.1181 0.00000
406 5.1454 0.00000
407 5.2560 0.00000
408 5.3190 0.00000
409 5.3613 0.00000
410 5.3922 0.00000
411 5.4259 0.00000
412 5.4952 0.00000
413 5.6253 0.00000
414 5.6600 0.00000
415 5.7394 0.00000
416 5.8145 0.00000
417 5.8454 0.00000
418 5.8707 0.00000
419 5.8967 0.00000
420 5.9008 0.00000
421 5.9125 0.00000
422 5.9239 0.00000
423 5.9794 0.00000
424 6.0146 0.00000
425 6.0644 0.00000
426 6.0919 0.00000
427 6.2396 0.00000
428 6.2951 0.00000
429 6.4164 0.00000
430 6.5188 0.00000
431 6.5572 0.00000
432 6.6025 0.00000
433 6.6395 0.00000
434 6.6647 0.00000
435 6.6908 0.00000
436 6.7032 0.00000
437 6.7357 0.00000
438 6.7549 0.00000
439 6.7847 0.00000
440 6.8612 0.00000
441 6.8725 0.00000
442 6.9432 0.00000
443 6.9786 0.00000
444 7.1159 0.00000
445 7.1710 0.00000
446 7.2273 0.00000
447 7.2910 0.00000
448 7.5127 0.00000
k-point 3 : 0.3333 0.3333 0.0000
band No. band energies occupation
1 -23.4198 1.00000
2 -21.0099 1.00000
3 -20.8292 1.00000
4 -20.5153 1.00000
5 -12.2607 1.00000
6 -9.7182 1.00000
7 -9.6416 1.00000
8 -8.9687 1.00000
9 -8.5534 1.00000
10 -8.3589 1.00000
11 -8.3557 1.00000
12 -8.2931 1.00000
13 -7.6570 1.00000
14 -7.4695 1.00000
15 -7.4675 1.00000
16 -7.3389 1.00000
17 -7.2358 1.00000
18 -7.1482 1.00000
19 -7.1364 1.00000
20 -7.1307 1.00000
21 -7.1272 1.00000
22 -7.0355 1.00000
23 -6.9533 1.00000
24 -6.9512 1.00000
25 -6.8967 1.00000
26 -6.8596 1.00000
27 -6.7951 1.00000
28 -6.7939 1.00000
29 -6.7576 1.00000
30 -6.7285 1.00000
31 -6.7271 1.00000
32 -6.6297 1.00000
33 -6.6213 1.00000
34 -6.5900 1.00000
35 -6.5127 1.00000
36 -6.5111 1.00000
37 -6.5026 1.00000
38 -6.4097 1.00000
39 -6.3941 1.00000
40 -6.3929 1.00000
41 -6.3750 1.00000
42 -6.3648 1.00000
43 -6.3633 1.00000
44 -6.2592 1.00000
45 -6.2531 1.00000
46 -6.2397 1.00000
47 -6.2006 1.00000
48 -6.1653 1.00000
49 -6.1480 1.00000
50 -6.0881 1.00000
51 -6.0821 1.00000
52 -6.0678 1.00000
53 -6.0546 1.00000
54 -6.0405 1.00000
55 -6.0302 1.00000
56 -6.0150 1.00000
57 -6.0055 1.00000
58 -5.9958 1.00000
59 -5.9915 1.00000
60 -5.9883 1.00000
61 -5.9786 1.00000
62 -5.9759 1.00000
63 -5.9723 1.00000
64 -5.9062 1.00000
65 -5.8958 1.00000
66 -5.8255 1.00000
67 -5.8223 1.00000
68 -5.7660 1.00000
69 -5.7463 1.00000
70 -5.7240 1.00000
71 -5.6605 1.00000
72 -5.6452 1.00000
73 -5.6371 1.00000
74 -5.6335 1.00000
75 -5.5697 1.00000
76 -5.5630 1.00000
77 -5.5320 1.00000
78 -5.4451 1.00000
79 -5.4220 1.00000
80 -5.3282 1.00000
81 -5.3168 1.00000
82 -5.2648 1.00000
83 -5.2616 1.00000
84 -5.2167 1.00000
85 -5.2137 1.00000
86 -5.1837 1.00000
87 -5.1161 1.00000
88 -5.1098 1.00000
89 -5.0896 1.00000
90 -5.0837 1.00000
91 -5.0464 1.00000
92 -5.0434 1.00000
93 -5.0230 1.00000
94 -5.0160 1.00000
95 -4.9779 1.00000
96 -4.9233 1.00000
97 -4.9190 1.00000
98 -4.8642 1.00000
99 -4.8581 1.00000
100 -4.8180 1.00000
101 -4.8147 1.00000
102 -4.7937 1.00000
103 -4.7825 1.00000
104 -4.7810 1.00000
105 -4.7429 1.00000
106 -4.7407 1.00000
107 -4.6668 1.00000
108 -4.6619 1.00000
109 -4.6305 1.00000
110 -4.6284 1.00000
111 -4.6001 1.00000
112 -4.5907 1.00000
113 -4.5471 1.00000
114 -4.5438 1.00000
115 -4.5120 1.00000
116 -4.4125 1.00000
117 -4.4097 1.00000
118 -4.4055 1.00000
119 -4.3692 1.00000
120 -4.3661 1.00000
121 -4.3082 1.00000
122 -4.2963 1.00000
123 -4.2433 1.00000
124 -4.2210 1.00000
125 -4.2111 1.00000
126 -4.2068 1.00000
127 -4.1961 1.00000
128 -4.1733 1.00000
129 -4.1408 1.00000
130 -4.1228 1.00000
131 -4.1052 1.00000
132 -4.0968 1.00000
133 -4.0946 1.00000
134 -4.0860 1.00000
135 -4.0691 1.00000
136 -4.0502 1.00000
137 -4.0254 1.00000
138 -4.0172 1.00000
139 -3.9894 1.00000
140 -3.9792 1.00000
141 -3.9712 1.00000
142 -3.9684 1.00000
143 -3.9325 1.00000
144 -3.9100 1.00000
145 -3.8900 1.00000
146 -3.8130 1.00000
147 -3.8073 1.00000
148 -3.7979 1.00000
149 -3.7941 1.00000
150 -3.7873 1.00000
151 -3.7784 1.00000
152 -3.7549 1.00000
153 -3.7343 1.00000
154 -3.7067 1.00000
155 -3.6976 1.00000
156 -3.6675 1.00000
157 -3.6640 1.00000
158 -3.6407 1.00000
159 -3.6331 1.00000
160 -3.6001 1.00000
161 -3.5869 1.00000
162 -3.5852 1.00000
163 -3.5821 1.00000
164 -3.5724 1.00000
165 -3.5681 1.00000
166 -3.5364 1.00000
167 -3.5277 1.00000
168 -3.5233 1.00000
169 -3.4941 1.00000
170 -3.4698 1.00000
171 -3.4598 1.00000
172 -3.4522 1.00000
173 -3.4304 1.00000
174 -3.4222 1.00000
175 -3.4204 1.00000
176 -3.4031 1.00000
177 -3.3970 1.00000
178 -3.3848 1.00000
179 -3.3802 1.00000
180 -3.3690 1.00000
181 -3.3364 1.00000
182 -3.3087 1.00000
183 -3.2999 1.00000
184 -3.2835 1.00000
185 -3.2774 1.00000
186 -3.2642 1.00000
187 -3.2572 1.00000
188 -3.2461 1.00000
189 -3.2377 1.00000
190 -3.2291 1.00000
191 -3.2248 1.00000
192 -3.2226 1.00000
193 -3.2131 1.00000
194 -3.1987 1.00000
195 -3.1891 1.00000
196 -3.1840 1.00000
197 -3.1549 1.00000
198 -3.1219 1.00000
199 -3.1027 1.00000
200 -3.0485 1.00000
201 -3.0201 1.00000
202 -3.0069 1.00000
203 -2.9957 1.00000
204 -2.9348 1.00000
205 -2.9285 1.00000
206 -2.9202 1.00000
207 -2.9108 1.00000
208 -2.8980 1.00000
209 -2.8691 1.00000
210 -2.8133 1.00000
211 -2.8062 1.00000
212 -2.8013 1.00000
213 -2.7944 1.00000
214 -2.7595 1.00000
215 -2.6518 1.00000
216 -2.6403 1.00000
217 -2.6331 1.00000
218 -2.6260 1.00000
219 -2.6226 1.00000
220 -2.5841 1.00000
221 -2.4840 1.00000
222 -2.4715 1.00000
223 -2.4690 1.00000
224 -2.4638 1.00000
225 -2.4600 1.00000
226 -2.4581 1.00000
227 -2.4489 1.00000
228 -2.4465 1.00000
229 -2.4416 1.00000
230 -2.4263 1.00000
231 -2.4057 1.00000
232 -2.3869 1.00000
233 -2.3787 1.00000
234 -2.3610 1.00000
235 -2.3514 1.00000
236 -2.3365 1.00000
237 -2.2617 1.00000
238 -2.2559 1.00000
239 -2.2505 1.00000
240 -2.2477 1.00000
241 -2.2252 1.00000
242 -2.2002 1.00000
243 -2.1825 1.00000
244 -2.1291 1.00000
245 -2.0786 1.00000
246 -2.0702 1.00000
247 -2.0459 1.00000
248 -2.0231 1.00000
249 -2.0194 1.00000
250 -1.9984 1.00000
251 -1.9847 1.00000
252 -1.9745 1.00000
253 -1.9007 1.00000
254 -1.8904 1.00000
255 -1.8719 1.00000
256 -1.8587 1.00000
257 -1.7975 1.00000
258 -1.7940 1.00000
259 -1.7083 1.00000
260 -1.6927 1.00000
261 -1.6910 1.00000
262 -1.6653 1.00000
263 -1.6586 1.00000
264 -1.6493 1.00000
265 -1.6446 1.00000
266 -1.6006 1.00000
267 -1.5820 1.00000
268 -1.5212 1.00000
269 -1.4989 1.00000
270 -1.4834 1.00000
271 -1.4800 1.00000
272 -1.4726 1.00000
273 -1.4604 1.00000
274 -1.4367 1.00000
275 -1.4206 1.00000
276 -1.4081 1.00000
277 -1.3989 1.00000
278 -1.3974 1.00000
279 -1.3931 1.00000
280 -1.3791 1.00000
281 -1.3604 1.00000
282 -1.3547 1.00000
283 -1.3386 1.00000
284 -1.3227 1.00000
285 -1.2979 1.00000
286 -1.2769 1.00000
287 -1.2660 1.00000
288 -1.2467 1.00000
289 -1.2358 1.00000
290 -1.1937 1.00000
291 -1.1887 1.00000
292 -1.1497 1.00000
293 -1.1322 1.00000
294 -1.1289 1.00000
295 -1.1205 1.00000
296 -1.1165 1.00000
297 -1.0888 1.00000
298 -0.9681 1.00000
299 -0.9636 1.00000
300 -0.9314 1.00000
301 -0.9147 1.00000
302 -0.9066 1.00000
303 -0.9018 1.00000
304 -0.8566 1.00000
305 -0.8519 1.00000
306 -0.8463 1.00000
307 -0.7967 1.00000
308 -0.7877 1.00000
309 -0.7727 1.00000
310 -0.7427 1.00000
311 -0.7269 1.00000
312 -0.7238 1.00000
313 -0.7061 1.00000
314 -0.6729 1.00000
315 -0.6611 1.00000
316 -0.6571 1.00000
317 -0.6154 1.00000
318 -0.6076 1.00000
319 -0.6061 1.00000
320 -0.5904 1.00000
321 -0.5473 1.00000
322 -0.5407 1.00000
323 -0.5102 1.00000
324 -0.5035 1.00000
325 -0.4843 1.00000
326 -0.4799 1.00000
327 -0.4768 1.00000
328 -0.4639 1.00001
329 -0.4600 1.00002
330 -0.4307 1.00054
331 -0.4236 1.00104
332 -0.4192 1.00154
333 -0.4131 1.00257
334 -0.4103 1.00319
335 -0.4019 1.00595
336 -0.3843 1.01695
337 -0.3113 0.72521
338 -0.2913 0.39699
339 -0.2858 0.30838
340 -0.2809 0.23578
341 -0.2331 -0.03491
342 -0.2270 -0.03140
343 -0.2210 -0.02636
344 -0.2159 -0.02159
345 -0.2139 -0.01981
346 -0.2089 -0.01553
347 -0.1814 -0.00248
348 -0.1790 -0.00203
349 -0.0621 -0.00000
350 -0.0238 -0.00000
351 -0.0175 -0.00000
352 0.0099 -0.00000
353 0.0128 -0.00000
354 0.0393 -0.00000
355 0.0438 -0.00000
356 0.0533 -0.00000
357 0.2468 -0.00000
358 0.3597 -0.00000
359 0.3815 -0.00000
360 0.3828 -0.00000
361 0.4743 -0.00000
362 0.5155 -0.00000
363 0.5613 -0.00000
364 0.5746 -0.00000
365 0.6267 -0.00000
366 1.1923 0.00000
367 1.3163 0.00000
368 1.3229 0.00000
369 1.4148 0.00000
370 1.4826 0.00000
371 1.5820 0.00000
372 1.6293 0.00000
373 1.6892 0.00000
374 1.6906 0.00000
375 1.7889 0.00000
376 1.8559 0.00000
377 2.0119 0.00000
378 2.0219 0.00000
379 2.1917 0.00000
380 2.2060 0.00000
381 2.6439 0.00000
382 2.6659 0.00000
383 2.7001 0.00000
384 2.7233 0.00000
385 2.9136 0.00000
386 2.9735 0.00000
387 3.2012 0.00000
388 3.2343 0.00000
389 3.2389 0.00000
390 3.2885 0.00000
391 3.4913 0.00000
392 3.6659 0.00000
393 3.7625 0.00000
394 3.8693 0.00000
395 3.9100 0.00000
396 3.9778 0.00000
397 4.0180 0.00000
398 4.0660 0.00000
399 4.1551 0.00000
400 4.1887 0.00000
401 4.6671 0.00000
402 4.9564 0.00000
403 4.9671 0.00000
404 4.9781 0.00000
405 5.1166 0.00000
406 5.1775 0.00000
407 5.2466 0.00000
408 5.3231 0.00000
409 5.3610 0.00000
410 5.3838 0.00000
411 5.4135 0.00000
412 5.4893 0.00000
413 5.6385 0.00000
414 5.6617 0.00000
415 5.6851 0.00000
416 5.8331 0.00000
417 5.8558 0.00000
418 5.8833 0.00000
419 5.8948 0.00000
420 5.9036 0.00000
421 5.9086 0.00000
422 5.9295 0.00000
423 5.9916 0.00000
424 6.0125 0.00000
425 6.0708 0.00000
426 6.1547 0.00000
427 6.2300 0.00000
428 6.2795 0.00000
429 6.4356 0.00000
430 6.4835 0.00000
431 6.5495 0.00000
432 6.5922 0.00000
433 6.6329 0.00000
434 6.6615 0.00000
435 6.6861 0.00000
436 6.7110 0.00000
437 6.7392 0.00000
438 6.7651 0.00000
439 6.7941 0.00000
440 6.8541 0.00000
441 6.8805 0.00000
442 6.9417 0.00000
443 7.1331 0.00000
444 7.1854 0.00000
445 7.1988 0.00000
446 7.3355 0.00000
447 7.9808 0.00000
448 8.5138 0.00000
k-point 4 : 0.0000 0.3333 0.0000
band No. band energies occupation
1 -23.4198 1.00000
2 -21.0099 1.00000
3 -20.8292 1.00000
4 -20.5153 1.00000
5 -12.2606 1.00000
6 -9.7190 1.00000
7 -9.6411 1.00000
8 -8.9696 1.00000
9 -8.5517 1.00000
10 -8.3587 1.00000
11 -8.3564 1.00000
12 -8.2928 1.00000
13 -7.6572 1.00000
14 -7.4681 1.00000
15 -7.4660 1.00000
16 -7.3435 1.00000
17 -7.2311 1.00000
18 -7.1493 1.00000
19 -7.1374 1.00000
20 -7.1354 1.00000
21 -7.1256 1.00000
22 -7.0412 1.00000
23 -6.9519 1.00000
24 -6.9485 1.00000
25 -6.8969 1.00000
26 -6.8609 1.00000
27 -6.7955 1.00000
28 -6.7940 1.00000
29 -6.7551 1.00000
30 -6.7263 1.00000
31 -6.7255 1.00000
32 -6.6296 1.00000
33 -6.6246 1.00000
34 -6.5892 1.00000
35 -6.5137 1.00000
36 -6.5116 1.00000
37 -6.5022 1.00000
38 -6.4043 1.00000
39 -6.3992 1.00000
40 -6.3946 1.00000
41 -6.3748 1.00000
42 -6.3656 1.00000
43 -6.3627 1.00000
44 -6.2590 1.00000
45 -6.2562 1.00000
46 -6.2403 1.00000
47 -6.2003 1.00000
48 -6.1690 1.00000
49 -6.1455 1.00000
50 -6.0811 1.00000
51 -6.0779 1.00000
52 -6.0684 1.00000
53 -6.0511 1.00000
54 -6.0400 1.00000
55 -6.0310 1.00000
56 -6.0113 1.00000
57 -6.0069 1.00000
58 -5.9965 1.00000
59 -5.9896 1.00000
60 -5.9890 1.00000
61 -5.9777 1.00000
62 -5.9758 1.00000
63 -5.9730 1.00000
64 -5.9050 1.00000
65 -5.8959 1.00000
66 -5.8263 1.00000
67 -5.8214 1.00000
68 -5.7654 1.00000
69 -5.7484 1.00000
70 -5.7243 1.00000
71 -5.6594 1.00000
72 -5.6442 1.00000
73 -5.6364 1.00000
74 -5.6328 1.00000
75 -5.5701 1.00000
76 -5.5668 1.00000
77 -5.5303 1.00000
78 -5.4417 1.00000
79 -5.4230 1.00000
80 -5.3306 1.00000
81 -5.3141 1.00000
82 -5.2653 1.00000
83 -5.2605 1.00000
84 -5.2151 1.00000
85 -5.2109 1.00000
86 -5.1893 1.00000
87 -5.1149 1.00000
88 -5.1064 1.00000
89 -5.0932 1.00000
90 -5.0843 1.00000
91 -5.0502 1.00000
92 -5.0464 1.00000
93 -5.0193 1.00000
94 -5.0138 1.00000
95 -4.9855 1.00000
96 -4.9249 1.00000
97 -4.9180 1.00000
98 -4.8640 1.00000
99 -4.8559 1.00000
100 -4.8176 1.00000
101 -4.8126 1.00000
102 -4.7899 1.00000
103 -4.7832 1.00000
104 -4.7813 1.00000
105 -4.7479 1.00000
106 -4.7461 1.00000
107 -4.6654 1.00000
108 -4.6618 1.00000
109 -4.6367 1.00000
110 -4.6291 1.00000
111 -4.5995 1.00000
112 -4.5888 1.00000
113 -4.5463 1.00000
114 -4.5455 1.00000
115 -4.5098 1.00000
116 -4.4199 1.00000
117 -4.4101 1.00000
118 -4.4064 1.00000
119 -4.3688 1.00000
120 -4.3619 1.00000
121 -4.3018 1.00000
122 -4.2930 1.00000
123 -4.2398 1.00000
124 -4.2274 1.00000
125 -4.2153 1.00000
126 -4.1976 1.00000
127 -4.1834 1.00000
128 -4.1669 1.00000
129 -4.1528 1.00000
130 -4.1068 1.00000
131 -4.0982 1.00000
132 -4.0961 1.00000
133 -4.0944 1.00000
134 -4.0839 1.00000
135 -4.0707 1.00000
136 -4.0335 1.00000
137 -4.0256 1.00000
138 -4.0194 1.00000
139 -3.9975 1.00000
140 -3.9894 1.00000
141 -3.9803 1.00000
142 -3.9749 1.00000
143 -3.9313 1.00000
144 -3.9071 1.00000
145 -3.8958 1.00000
146 -3.8088 1.00000
147 -3.8025 1.00000
148 -3.7997 1.00000
149 -3.7885 1.00000
150 -3.7859 1.00000
151 -3.7776 1.00000
152 -3.7547 1.00000
153 -3.7165 1.00000
154 -3.7062 1.00000
155 -3.6947 1.00000
156 -3.6775 1.00000
157 -3.6742 1.00000
158 -3.6356 1.00000
159 -3.6288 1.00000
160 -3.6104 1.00000
161 -3.5975 1.00000
162 -3.5942 1.00000
163 -3.5856 1.00000
164 -3.5806 1.00000
165 -3.5760 1.00000
166 -3.5519 1.00000
167 -3.5460 1.00000
168 -3.5241 1.00000
169 -3.4965 1.00000
170 -3.4722 1.00000
171 -3.4632 1.00000
172 -3.4490 1.00000
173 -3.4387 1.00000
174 -3.4321 1.00000
175 -3.4251 1.00000
176 -3.4161 1.00000
177 -3.4084 1.00000
178 -3.3890 1.00000
179 -3.3837 1.00000
180 -3.3756 1.00000
181 -3.3280 1.00000
182 -3.3111 1.00000
183 -3.3041 1.00000
184 -3.2854 1.00000
185 -3.2754 1.00000
186 -3.2665 1.00000
187 -3.2634 1.00000
188 -3.2295 1.00000
189 -3.2271 1.00000
190 -3.2238 1.00000
191 -3.2151 1.00000
192 -3.2046 1.00000
193 -3.1990 1.00000
194 -3.1967 1.00000
195 -3.1876 1.00000
196 -3.1752 1.00000
197 -3.1420 1.00000
198 -3.1191 1.00000
199 -3.0846 1.00000
200 -3.0410 1.00000
201 -3.0211 1.00000
202 -3.0150 1.00000
203 -2.9968 1.00000
204 -2.9339 1.00000
205 -2.9289 1.00000
206 -2.9238 1.00000
207 -2.9125 1.00000
208 -2.9041 1.00000
209 -2.8622 1.00000
210 -2.8141 1.00000
211 -2.8071 1.00000
212 -2.8031 1.00000
213 -2.7971 1.00000
214 -2.7656 1.00000
215 -2.6525 1.00000
216 -2.6406 1.00000
217 -2.6320 1.00000
218 -2.6268 1.00000
219 -2.6179 1.00000
220 -2.5835 1.00000
221 -2.4839 1.00000
222 -2.4707 1.00000
223 -2.4697 1.00000
224 -2.4662 1.00000
225 -2.4598 1.00000
226 -2.4557 1.00000
227 -2.4530 1.00000
228 -2.4444 1.00000
229 -2.4400 1.00000
230 -2.4317 1.00000
231 -2.4105 1.00000
232 -2.3890 1.00000
233 -2.3712 1.00000
234 -2.3538 1.00000
235 -2.3492 1.00000
236 -2.3348 1.00000
237 -2.2691 1.00000
238 -2.2614 1.00000
239 -2.2571 1.00000
240 -2.2442 1.00000
241 -2.2093 1.00000
242 -2.1985 1.00000
243 -2.1785 1.00000
244 -2.1328 1.00000
245 -2.0845 1.00000
246 -2.0676 1.00000
247 -2.0469 1.00000
248 -2.0216 1.00000
249 -2.0066 1.00000
250 -1.9965 1.00000
251 -1.9917 1.00000
252 -1.9734 1.00000
253 -1.8958 1.00000
254 -1.8947 1.00000
255 -1.8690 1.00000
256 -1.8589 1.00000
257 -1.7953 1.00000
258 -1.7933 1.00000
259 -1.7047 1.00000
260 -1.6988 1.00000
261 -1.6956 1.00000
262 -1.6669 1.00000
263 -1.6613 1.00000
264 -1.6469 1.00000
265 -1.6404 1.00000
266 -1.6012 1.00000
267 -1.5843 1.00000
268 -1.5159 1.00000
269 -1.4984 1.00000
270 -1.4880 1.00000
271 -1.4812 1.00000
272 -1.4764 1.00000
273 -1.4697 1.00000
274 -1.4288 1.00000
275 -1.4236 1.00000
276 -1.4095 1.00000
277 -1.3992 1.00000
278 -1.3974 1.00000
279 -1.3912 1.00000
280 -1.3821 1.00000
281 -1.3598 1.00000
282 -1.3504 1.00000
283 -1.3439 1.00000
284 -1.3188 1.00000
285 -1.2976 1.00000
286 -1.2806 1.00000
287 -1.2647 1.00000
288 -1.2464 1.00000
289 -1.2246 1.00000
290 -1.1922 1.00000
291 -1.1869 1.00000
292 -1.1458 1.00000
293 -1.1329 1.00000
294 -1.1268 1.00000
295 -1.1221 1.00000
296 -1.1156 1.00000
297 -1.0978 1.00000
298 -0.9689 1.00000
299 -0.9617 1.00000
300 -0.9373 1.00000
301 -0.9184 1.00000
302 -0.9079 1.00000
303 -0.9030 1.00000
304 -0.8633 1.00000
305 -0.8562 1.00000
306 -0.8423 1.00000
307 -0.7990 1.00000
308 -0.7890 1.00000
309 -0.7683 1.00000
310 -0.7421 1.00000
311 -0.7256 1.00000
312 -0.7240 1.00000
313 -0.7065 1.00000
314 -0.6733 1.00000
315 -0.6605 1.00000
316 -0.6569 1.00000
317 -0.6137 1.00000
318 -0.6084 1.00000
319 -0.6028 1.00000
320 -0.5955 1.00000
321 -0.5498 1.00000
322 -0.5411 1.00000
323 -0.5081 1.00000
324 -0.5054 1.00000
325 -0.4865 1.00000
326 -0.4830 1.00000
327 -0.4789 1.00000
328 -0.4681 1.00001
329 -0.4595 1.00002
330 -0.4278 1.00071
331 -0.4257 1.00086
332 -0.4154 1.00212
333 -0.4128 1.00263
334 -0.4004 1.00659
335 -0.3955 1.00904
336 -0.3797 1.02097
337 -0.3002 0.54580
338 -0.2853 0.30111
339 -0.2819 0.25025
340 -0.2754 0.16426
341 -0.2287 -0.03261
342 -0.2229 -0.02803
343 -0.2148 -0.02065
344 -0.2128 -0.01888
345 -0.2101 -0.01655
346 -0.2079 -0.01477
347 -0.1810 -0.00240
348 -0.1793 -0.00208
349 -0.0487 -0.00000
350 -0.0304 -0.00000
351 -0.0182 -0.00000
352 0.0017 -0.00000
353 0.0030 -0.00000
354 0.0343 -0.00000
355 0.0372 -0.00000
356 0.0525 -0.00000
357 0.2438 -0.00000
358 0.3638 -0.00000
359 0.3810 -0.00000
360 0.3821 -0.00000
361 0.4754 -0.00000
362 0.5073 -0.00000
363 0.5622 -0.00000
364 0.5711 -0.00000
365 0.6254 -0.00000
366 1.1915 0.00000
367 1.3187 0.00000
368 1.3267 0.00000
369 1.4052 0.00000
370 1.4707 0.00000
371 1.5875 0.00000
372 1.6280 0.00000
373 1.6883 0.00000
374 1.6906 0.00000
375 1.8004 0.00000
376 1.8634 0.00000
377 2.0111 0.00000
378 2.0165 0.00000
379 2.1936 0.00000
380 2.2018 0.00000
381 2.6386 0.00000
382 2.6812 0.00000
383 2.6997 0.00000
384 2.7203 0.00000
385 2.8906 0.00000
386 2.9597 0.00000
387 3.2298 0.00000
388 3.2384 0.00000
389 3.2557 0.00000
390 3.2700 0.00000
391 3.4607 0.00000
392 3.7147 0.00000
393 3.7462 0.00000
394 3.8644 0.00000
395 3.9098 0.00000
396 3.9710 0.00000
397 4.0111 0.00000
398 4.0211 0.00000
399 4.1685 0.00000
400 4.1876 0.00000
401 4.6669 0.00000
402 4.9600 0.00000
403 4.9666 0.00000
404 4.9822 0.00000
405 5.1002 0.00000
406 5.1829 0.00000
407 5.2841 0.00000
408 5.3189 0.00000
409 5.3613 0.00000
410 5.3755 0.00000
411 5.4115 0.00000
412 5.6034 0.00000
413 5.6331 0.00000
414 5.6672 0.00000
415 5.6992 0.00000
416 5.7795 0.00000
417 5.8363 0.00000
418 5.8693 0.00000
419 5.8984 0.00000
420 5.9026 0.00000
421 5.9137 0.00000
422 5.9206 0.00000
423 5.9647 0.00000
424 6.0016 0.00000
425 6.0659 0.00000
426 6.0934 0.00000
427 6.2298 0.00000
428 6.2543 0.00000
429 6.4716 0.00000
430 6.5067 0.00000
431 6.5503 0.00000
432 6.6112 0.00000
433 6.6474 0.00000
434 6.6752 0.00000
435 6.6883 0.00000
436 6.7047 0.00000
437 6.7537 0.00000
438 6.7662 0.00000
439 6.7844 0.00000
440 6.8510 0.00000
441 6.8616 0.00000
442 6.9608 0.00000
443 7.1128 0.00000
444 7.1514 0.00000
445 7.1947 0.00000
446 7.3047 0.00000
447 7.3303 0.00000
448 8.5106 0.00000
k-point 5 : -0.3333 0.3333 0.0000
band No. band energies occupation
1 -23.4198 1.00000
2 -21.0100 1.00000
3 -20.8293 1.00000
4 -20.5153 1.00000
5 -12.2607 1.00000
6 -9.7125 1.00000
7 -9.1899 1.00000
8 -9.1821 1.00000
9 -9.1785 1.00000
10 -8.5515 1.00000
11 -7.8588 1.00000
12 -7.8465 1.00000
13 -7.8393 1.00000
14 -7.4862 1.00000
15 -7.4848 1.00000
16 -7.4835 1.00000
17 -7.1329 1.00000
18 -7.0204 1.00000
19 -7.0153 1.00000
20 -7.0124 1.00000
21 -7.0056 1.00000
22 -7.0053 1.00000
23 -7.0024 1.00000
24 -6.8660 1.00000
25 -6.7473 1.00000
26 -6.7237 1.00000
27 -6.7180 1.00000
28 -6.7144 1.00000
29 -6.7121 1.00000
30 -6.6967 1.00000
31 -6.6534 1.00000
32 -6.6501 1.00000
33 -6.6483 1.00000
34 -6.6475 1.00000
35 -6.6433 1.00000
36 -6.6421 1.00000
37 -6.5140 1.00000
38 -6.5069 1.00000
39 -6.5008 1.00000
40 -6.4993 1.00000
41 -6.4962 1.00000
42 -6.4927 1.00000
43 -6.4507 1.00000
44 -6.4488 1.00000
45 -6.4425 1.00000
46 -6.3710 1.00000
47 -6.2067 1.00000
48 -6.2047 1.00000
49 -6.2023 1.00000
50 -6.2011 1.00000
51 -6.1984 1.00000
52 -6.1971 1.00000
53 -6.0826 1.00000
54 -6.0762 1.00000
55 -6.0740 1.00000
56 -6.0396 1.00000
57 -6.0097 1.00000
58 -6.0084 1.00000
59 -6.0035 1.00000
60 -6.0018 1.00000
61 -6.0003 1.00000
62 -5.7801 1.00000
63 -5.7239 1.00000
64 -5.7201 1.00000
65 -5.7074 1.00000
66 -5.7062 1.00000
67 -5.7023 1.00000
68 -5.7002 1.00000
69 -5.6986 1.00000
70 -5.6877 1.00000
71 -5.6744 1.00000
72 -5.6616 1.00000
73 -5.6583 1.00000
74 -5.5962 1.00000
75 -5.5699 1.00000
76 -5.5633 1.00000
77 -5.5568 1.00000
78 -5.5552 1.00000
79 -5.5525 1.00000
80 -5.4911 1.00000
81 -5.4373 1.00000
82 -5.4344 1.00000
83 -5.4000 1.00000
84 -5.2204 1.00000
85 -5.2160 1.00000
86 -5.2089 1.00000
87 -5.0972 1.00000
88 -5.0885 1.00000
89 -5.0852 1.00000
90 -5.0825 1.00000
91 -5.0815 1.00000
92 -5.0732 1.00000
93 -5.0611 1.00000
94 -5.0599 1.00000
95 -5.0526 1.00000
96 -5.0480 1.00000
97 -5.0328 1.00000
98 -4.9395 1.00000
99 -4.9381 1.00000
100 -4.9362 1.00000
101 -4.8300 1.00000
102 -4.7541 1.00000
103 -4.7494 1.00000
104 -4.7386 1.00000
105 -4.7335 1.00000
106 -4.7315 1.00000
107 -4.7239 1.00000
108 -4.7154 1.00000
109 -4.5950 1.00000
110 -4.5901 1.00000
111 -4.5878 1.00000
112 -4.4776 1.00000
113 -4.4730 1.00000
114 -4.4674 1.00000
115 -4.3861 1.00000
116 -4.3732 1.00000
117 -4.3694 1.00000
118 -4.3631 1.00000
119 -4.3591 1.00000
120 -4.3552 1.00000
121 -4.3519 1.00000
122 -4.3483 1.00000
123 -4.3441 1.00000
124 -4.3408 1.00000
125 -4.3386 1.00000
126 -4.3271 1.00000
127 -4.2043 1.00000
128 -4.1445 1.00000
129 -4.0685 1.00000
130 -4.0637 1.00000
131 -4.0579 1.00000
132 -4.0348 1.00000
133 -4.0298 1.00000
134 -4.0283 1.00000
135 -4.0246 1.00000
136 -4.0139 1.00000
137 -3.9777 1.00000
138 -3.9696 1.00000
139 -3.9592 1.00000
140 -3.9046 1.00000
141 -3.9026 1.00000
142 -3.8933 1.00000
143 -3.8864 1.00000
144 -3.8806 1.00000
145 -3.8714 1.00000
146 -3.8066 1.00000
147 -3.7945 1.00000
148 -3.7894 1.00000
149 -3.7801 1.00000
150 -3.7782 1.00000
151 -3.7766 1.00000
152 -3.7738 1.00000
153 -3.7648 1.00000
154 -3.7538 1.00000
155 -3.7225 1.00000
156 -3.7151 1.00000
157 -3.7070 1.00000
158 -3.7025 1.00000
159 -3.6977 1.00000
160 -3.6774 1.00000
161 -3.6566 1.00000
162 -3.6376 1.00000
163 -3.6287 1.00000
164 -3.5942 1.00000
165 -3.5817 1.00000
166 -3.5744 1.00000
167 -3.5276 1.00000
168 -3.5005 1.00000
169 -3.4990 1.00000
170 -3.4964 1.00000
171 -3.4894 1.00000
172 -3.4858 1.00000
173 -3.4793 1.00000
174 -3.4790 1.00000
175 -3.4759 1.00000
176 -3.4597 1.00000
177 -3.4492 1.00000
178 -3.4391 1.00000
179 -3.4116 1.00000
180 -3.4049 1.00000
181 -3.4014 1.00000
182 -3.3961 1.00000
183 -3.3574 1.00000
184 -3.3494 1.00000
185 -3.3421 1.00000
186 -3.3224 1.00000
187 -3.3191 1.00000
188 -3.2951 1.00000
189 -3.2526 1.00000
190 -3.2374 1.00000
191 -3.1917 1.00000
192 -3.1776 1.00000
193 -3.1771 1.00000
194 -3.1688 1.00000
195 -3.1622 1.00000
196 -3.1324 1.00000
197 -3.0810 1.00000
198 -3.0610 1.00000
199 -3.0462 1.00000
200 -3.0440 1.00000
201 -3.0332 1.00000
202 -3.0067 1.00000
203 -2.9933 1.00000
204 -2.9853 1.00000
205 -2.9768 1.00000
206 -2.9171 1.00000
207 -2.8953 1.00000
208 -2.8750 1.00000
209 -2.8732 1.00000
210 -2.7765 1.00000
211 -2.7630 1.00000
212 -2.7526 1.00000
213 -2.5118 1.00000
214 -2.5022 1.00000
215 -2.4903 1.00000
216 -2.4283 1.00000
217 -2.4213 1.00000
218 -2.4145 1.00000
219 -2.4108 1.00000
220 -2.4090 1.00000
221 -2.4071 1.00000
222 -2.3848 1.00000
223 -2.3779 1.00000
224 -2.3695 1.00000
225 -2.3545 1.00000
226 -2.3246 1.00000
227 -2.3232 1.00000
228 -2.3069 1.00000
229 -2.2884 1.00000
230 -2.2690 1.00000
231 -2.2674 1.00000
232 -2.2581 1.00000
233 -2.2557 1.00000
234 -2.2480 1.00000
235 -2.2442 1.00000
236 -2.2332 1.00000
237 -2.2160 1.00000
238 -2.1957 1.00000
239 -2.1440 1.00000
240 -2.1389 1.00000
241 -2.1329 1.00000
242 -2.1299 1.00000
243 -2.1200 1.00000
244 -2.1167 1.00000
245 -2.1012 1.00000
246 -2.0682 1.00000
247 -2.0138 1.00000
248 -1.9960 1.00000
249 -1.9947 1.00000
250 -1.9894 1.00000
251 -1.9838 1.00000
252 -1.9704 1.00000
253 -1.9641 1.00000
254 -1.9590 1.00000
255 -1.9451 1.00000
256 -1.9370 1.00000
257 -1.9173 1.00000
258 -1.8972 1.00000
259 -1.8932 1.00000
260 -1.8886 1.00000
261 -1.8540 1.00000
262 -1.6681 1.00000
263 -1.6561 1.00000
264 -1.5868 1.00000
265 -1.5539 1.00000
266 -1.5439 1.00000
267 -1.5360 1.00000
268 -1.4942 1.00000
269 -1.4908 1.00000
270 -1.4861 1.00000
271 -1.4826 1.00000
272 -1.4813 1.00000
273 -1.4615 1.00000
274 -1.3845 1.00000
275 -1.3803 1.00000
276 -1.3662 1.00000
277 -1.2825 1.00000
278 -1.2794 1.00000
279 -1.2769 1.00000
280 -1.2728 1.00000
281 -1.2714 1.00000
282 -1.2682 1.00000
283 -1.2555 1.00000
284 -1.2446 1.00000
285 -1.2143 1.00000
286 -1.1485 1.00000
287 -1.1407 1.00000
288 -1.1251 1.00000
289 -1.1188 1.00000
290 -1.1159 1.00000
291 -1.1125 1.00000
292 -1.1109 1.00000
293 -1.1040 1.00000
294 -1.1007 1.00000
295 -1.0975 1.00000
296 -1.0905 1.00000
297 -1.0775 1.00000
298 -1.0751 1.00000
299 -1.0690 1.00000
300 -1.0618 1.00000
301 -1.0086 1.00000
302 -1.0020 1.00000
303 -0.9626 1.00000
304 -0.9056 1.00000
305 -0.8223 1.00000
306 -0.8172 1.00000
307 -0.8157 1.00000
308 -0.8086 1.00000
309 -0.8023 1.00000
310 -0.7914 1.00000
311 -0.7060 1.00000
312 -0.7033 1.00000
313 -0.6998 1.00000
314 -0.6317 1.00000
315 -0.6284 1.00000
316 -0.6259 1.00000
317 -0.6249 1.00000
318 -0.6193 1.00000
319 -0.6075 1.00000
320 -0.5955 1.00000
321 -0.5884 1.00000
322 -0.5821 1.00000
323 -0.5350 1.00000
324 -0.5265 1.00000
325 -0.5254 1.00000
326 -0.5227 1.00000
327 -0.5192 1.00000
328 -0.5190 1.00000
329 -0.4791 1.00000
330 -0.4752 1.00000
331 -0.4727 1.00000
332 -0.4694 1.00001
333 -0.4659 1.00001
334 -0.4642 1.00001
335 -0.4591 1.00002
336 -0.4560 1.00003
337 -0.4544 1.00004
338 -0.4477 1.00009
339 -0.4438 1.00014
340 -0.4307 1.00054
341 -0.4229 1.00111
342 -0.4064 1.00431
343 -0.3601 1.03535
344 -0.1863 -0.00363
345 -0.1833 -0.00288
346 -0.1787 -0.00198
347 -0.1752 -0.00147
348 -0.1691 -0.00085
349 -0.1630 -0.00048
350 -0.1323 -0.00002
351 -0.1281 -0.00001
352 -0.1253 -0.00001
353 0.1577 -0.00000
354 0.1604 -0.00000
355 0.1659 -0.00000
356 0.1678 -0.00000
357 0.1708 -0.00000
358 0.1737 -0.00000
359 0.3857 -0.00000
360 0.3896 -0.00000
361 0.3951 -0.00000
362 0.3975 -0.00000
363 0.4008 -0.00000
364 0.4028 -0.00000
365 0.5064 -0.00000
366 0.5188 -0.00000
367 0.5481 -0.00000
368 0.9222 -0.00000
369 0.9468 -0.00000
370 1.0228 -0.00000
371 1.4096 0.00000
372 1.4207 0.00000
373 1.4402 0.00000
374 1.4447 0.00000
375 1.4641 0.00000
376 1.5230 0.00000
377 2.4457 0.00000
378 2.4907 0.00000
379 2.5419 0.00000
380 2.5941 0.00000
381 2.6219 0.00000
382 2.6898 0.00000
383 3.0023 0.00000
384 3.0085 0.00000
385 3.0155 0.00000
386 3.3672 0.00000
387 3.4766 0.00000
388 3.4888 0.00000
389 3.5113 0.00000
390 3.6765 0.00000
391 3.7118 0.00000
392 3.7234 0.00000
393 3.7433 0.00000
394 3.7686 0.00000
395 3.8250 0.00000
396 3.9436 0.00000
397 3.9577 0.00000
398 3.9882 0.00000
399 4.3488 0.00000
400 4.3529 0.00000
401 4.3813 0.00000
402 4.6110 0.00000
403 4.6269 0.00000
404 4.6589 0.00000
405 4.6785 0.00000
406 5.0441 0.00000
407 5.1467 0.00000
408 5.2711 0.00000
409 5.3118 0.00000
410 5.3798 0.00000
411 5.4399 0.00000
412 5.5574 0.00000
413 5.6633 0.00000
414 5.7093 0.00000
415 5.7307 0.00000
416 5.7734 0.00000
417 5.7831 0.00000
418 5.8120 0.00000
419 5.8993 0.00000
420 5.9415 0.00000
421 5.9679 0.00000
422 6.1397 0.00000
423 6.2064 0.00000
424 6.3055 0.00000
425 6.3388 0.00000
426 6.3704 0.00000
427 6.3959 0.00000
428 6.4134 0.00000
429 6.4359 0.00000
430 6.4564 0.00000
431 6.4740 0.00000
432 6.5285 0.00000
433 6.5575 0.00000
434 6.5717 0.00000
435 6.6104 0.00000
436 6.6684 0.00000
437 6.7602 0.00000
438 6.8024 0.00000
439 6.8991 0.00000
440 6.9265 0.00000
441 6.9407 0.00000
442 7.4683 0.00000
443 7.6125 0.00000
444 7.6777 0.00000
445 7.8905 0.00000
446 7.9150 0.00000
447 7.9706 0.00000
448 9.1838 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
-6.722 0.000 0.000 -0.012 -0.000 -6.818 0.000 0.000
0.000 -6.604 -0.001 -0.000 -0.011 0.000 -6.703 -0.001
0.000 -0.001 -6.597 0.000 0.000 0.000 -0.001 -6.696
-0.012 -0.000 0.000 -6.606 0.000 -0.012 -0.000 0.000
-0.000 -0.011 0.000 0.000 -6.722 -0.000 -0.010 0.000
-6.818 0.000 0.000 -0.012 -0.000 -6.898 0.000 0.000
0.000 -6.703 -0.001 -0.000 -0.010 0.000 -6.786 -0.001
0.000 -0.001 -6.696 0.000 0.000 0.000 -0.001 -6.780
-0.012 -0.000 0.000 -6.705 0.000 -0.012 -0.000 0.000
-0.000 -0.010 0.000 0.000 -6.818 -0.000 -0.010 0.000
0.000 0.000 -0.036 -0.000 0.000 0.000 0.000 -0.036
0.000 0.001 -0.054 -0.000 0.000 0.000 0.001 -0.053
0.000 -0.002 0.000 -0.000 0.001 0.000 -0.001 0.000
-0.000 -0.000 -0.006 0.000 0.000 -0.000 -0.000 -0.006
0.000 -0.000 -0.000 -0.002 0.000 0.000 -0.000 -0.000
0.000 -0.000 0.000 -0.000 0.001 0.000 0.000 0.000
-0.000 -0.000 -0.006 0.000 0.000 -0.000 -0.000 -0.005
0.001 -0.000 -0.000 -0.000 0.000 0.001 -0.000 -0.000
pseudopotential strength for first ion, spin component: 2
-6.722 0.000 0.000 -0.012 -0.000 -6.818 0.000 0.000
0.000 -6.604 -0.001 -0.000 -0.011 0.000 -6.703 -0.001
0.000 -0.001 -6.597 0.000 0.000 0.000 -0.001 -6.696
-0.012 -0.000 0.000 -6.606 0.000 -0.012 -0.000 0.000
-0.000 -0.011 0.000 0.000 -6.722 -0.000 -0.010 0.000
-6.818 0.000 0.000 -0.012 -0.000 -6.898 0.000 0.000
0.000 -6.703 -0.001 -0.000 -0.010 0.000 -6.786 -0.001
0.000 -0.001 -6.696 0.000 0.000 0.000 -0.001 -6.780
-0.012 -0.000 0.000 -6.705 0.000 -0.012 -0.000 0.000
-0.000 -0.010 0.000 0.000 -6.818 -0.000 -0.010 0.000
0.000 0.000 -0.036 -0.000 0.000 0.000 0.000 -0.036
0.000 0.001 -0.054 -0.000 0.000 0.000 0.001 -0.053
0.000 -0.002 0.000 -0.000 0.001 0.000 -0.001 0.000
-0.000 -0.000 -0.006 0.000 0.000 -0.000 -0.000 -0.006
0.000 -0.000 -0.000 -0.002 0.000 0.000 -0.000 -0.000
0.000 -0.000 0.000 -0.000 0.001 0.000 0.000 0.000
-0.000 -0.000 -0.006 0.000 0.000 -0.000 -0.000 -0.005
0.001 -0.000 -0.000 -0.000 0.000 0.001 -0.000 -0.000
total augmentation occupancy for first ion, spin component: 1
3.147 -0.002 0.004 -0.229 -0.001 -2.113 0.001 -0.003 0.049 0.000 0.001 0.000 0.000 -0.000 -0.051 0.000
-0.002 4.049 -0.015 0.001 -0.221 0.001 -2.231 0.007 0.000 0.053 -0.009 0.002 -0.264 -0.001 -0.001 0.015
0.004 -0.015 4.324 0.007 -0.010 -0.003 0.007 -2.746 -0.005 0.007 0.860 -0.142 0.000 -0.324 -0.000 0.000
-0.229 0.001 0.007 4.010 0.002 0.057 0.000 -0.005 -2.210 -0.001 0.002 -0.001 -0.000 0.000 -0.264 -0.000
-0.001 -0.221 -0.010 0.002 3.145 0.000 0.045 0.007 -0.001 -2.114 -0.005 0.000 -0.050 0.001 0.000 0.003
-2.113 0.001 -0.003 0.057 0.000 2.710 -0.001 0.002 0.072 -0.000 -0.001 0.000 -0.000 0.000 0.050 0.000
0.001 -2.231 0.007 0.000 0.045 -0.001 2.246 -0.002 -0.001 0.074 0.007 -0.001 0.250 0.002 0.001 -0.017
-0.003 0.007 -2.746 -0.005 0.007 0.002 -0.002 2.943 0.003 -0.005 -0.748 0.099 0.000 0.378 0.000 0.000
0.049 0.000 -0.005 -2.210 -0.001 0.072 -0.001 0.003 2.238 0.000 -0.002 0.000 0.000 -0.000 0.251 -0.000
0.000 0.053 0.007 -0.001 -2.114 -0.000 0.074 -0.005 0.000 2.715 0.004 0.000 0.049 -0.000 -0.000 -0.003
0.001 -0.009 0.860 0.002 -0.005 -0.001 0.007 -0.748 -0.002 0.004 2.316 -0.469 0.001 0.188 -0.000 -0.000
0.000 0.002 -0.142 -0.001 0.000 0.000 -0.001 0.099 0.000 0.000 -0.469 0.118 -0.000 -0.068 0.000 0.000
0.000 -0.264 0.000 -0.000 -0.050 -0.000 0.250 0.000 0.000 0.049 0.001 -0.000 0.279 0.000 -0.000 -0.014
-0.000 -0.001 -0.324 0.000 0.001 0.000 0.002 0.378 -0.000 -0.000 0.188 -0.068 0.000 0.153 -0.000 -0.000
-0.051 -0.001 -0.000 -0.264 0.000 0.050 0.001 0.000 0.251 -0.000 -0.000 0.000 -0.000 -0.000 0.280 -0.000
0.000 0.015 0.000 -0.000 0.003 0.000 -0.017 0.000 -0.000 -0.003 -0.000 0.000 -0.014 -0.000 -0.000 0.001
-0.000 -0.000 0.007 0.000 0.000 0.000 -0.000 -0.020 0.000 -0.000 -0.017 0.005 -0.000 -0.009 0.000 0.000
0.003 0.000 0.000 0.015 0.000 -0.003 -0.000 -0.000 -0.017 0.000 0.000 -0.000 0.000 0.000 -0.014 -0.000
total augmentation occupancy for first ion, spin component: 2
-0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000
-0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000
-0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.000 0.000 0.000 0.000
-0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 0.000
-0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000
0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000
0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000
0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000
0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 0.000
-0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000
0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 0.000
0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000
-0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000
-0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000
0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.000 -0.000
-0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000
------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| Specifying the vdW parameters |
| VDW_A1 = 0.429 |
| VDW_A2 = 4.441 |
| VDW_S8 = 0.787 |
| in the INCAR file will overwrite the defaults for pbe. Please make |
| sure that is what you intended. |
| |
-----------------------------------------------------------------------------
---------------------------------------------------------------------------------------------
DFTD3 V3.0 Rev 1
IVDW = 12
DF pbe
parameters
VDW_S6 = 1.0000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
k1-k3 = 16.0000 1.3333 -4.0000
VDW_RADIUS = 50.2022 A
VDW_CNRADIUS = 21.1671 A
Edisp (eV) -37.72123
E6 (eV) : -19.9457
E8 (eV) : -17.7755
% E8 : 47.12
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1353.65233 1353.65233 1353.65233
Ewald 389357.02989388841.54781************ -334.22872 -215.93694 -42.38711
Hartree399589.88824399197.95865************ -235.90146 -176.44366 14.80986
E(xc) -2991.07340 -2991.40176 -3009.40407 -0.40261 -0.16777 -0.29211
Local ************************807169.62486 548.97980 390.77630 17.17122
n-local 308.30980 301.12885 238.85910 1.66978 1.95143 0.68155
augment 3336.24272 3338.53184 3449.93572 0.69099 -1.10045 -0.34807
Kinetic 9867.46711 9875.13333 10142.14597 19.30249 1.77107 10.34185
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.69269 -39.62436 -26.78169 0.02451 0.01687 -0.01853
-------------------------------------------------------------------------------------
Total -66.50011 -67.26543 -2.78827 0.13479 0.86685 -0.04134
in kB -34.45085 -34.84733 -1.44448 0.06983 0.44908 -0.02142
external pressure = -23.58 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
11.086898820 0.000000000 0.000000000 0.090196548 -0.052074996 0.000000000
5.543449010 9.601536250 0.000000000 0.000000000 0.104150000 0.000000000
0.000000000 0.000000000 29.052412360 0.000000000 0.000000000 0.034420550
length of vectors
11.086898820 11.086898813 29.052412360 0.104150000 0.104150000 0.034420550
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.515E+00 0.601E-01 0.287E+04 0.505E+00 -.345E-01 -.287E+04 0.116E-01 -.285E-01 -.103E+01 -.127E-02 0.876E-03 0.139E-02
0.423E+00 -.507E+00 0.287E+04 -.411E+00 0.503E+00 -.287E+04 -.145E-01 0.464E-02 -.993E+00 0.602E-04 -.162E-03 0.200E-02
0.582E-02 -.764E+00 0.287E+04 0.211E-01 0.770E+00 -.287E+04 -.270E-01 -.830E-02 -.103E+01 0.118E-02 0.829E-03 0.156E-02
0.118E+01 -.160E+01 0.287E+04 -.117E+01 0.161E+01 -.287E+04 -.548E-02 -.109E-01 -.102E+01 0.163E-02 0.729E-04 0.180E-02
0.108E+01 0.146E+01 0.287E+04 -.109E+01 -.143E+01 -.287E+04 0.120E-01 -.233E-01 -.104E+01 -.581E-03 -.127E-03 0.147E-02
0.747E+00 0.137E+01 0.287E+04 -.736E+00 -.134E+01 -.287E+04 -.997E-02 -.293E-01 -.108E+01 0.390E-03 0.749E-04 0.161E-02
-.634E+00 0.219E+01 0.287E+04 0.648E+00 -.216E+01 -.287E+04 -.132E-01 -.315E-01 -.105E+01 -.341E-05 0.867E-03 0.136E-02
0.165E+01 0.937E+00 0.287E+04 -.164E+01 -.932E+00 -.287E+04 -.105E-01 -.808E-02 -.103E+01 0.833E-03 -.114E-02 0.211E-02
-.170E+00 -.202E+01 0.287E+04 0.173E+00 0.202E+01 -.287E+04 0.940E-04 -.320E-02 -.102E+01 -.315E-04 0.452E-03 0.129E-02
0.501E-01 -.145E+01 0.288E+04 -.764E-01 0.146E+01 -.287E+04 0.305E-01 -.140E-01 -.103E+01 -.950E-03 0.275E-03 0.108E-02
-.151E+01 -.761E+00 0.287E+04 0.149E+01 0.756E+00 -.287E+04 0.227E-01 0.590E-02 -.998E+00 -.167E-02 0.182E-03 0.151E-02
0.344E+00 -.202E+01 0.288E+04 -.343E+00 0.203E+01 -.288E+04 0.235E-02 -.102E-01 -.102E+01 0.103E-02 0.135E-03 0.138E-02
-.164E+01 0.131E+01 0.287E+04 0.164E+01 -.131E+01 -.287E+04 0.558E-02 -.222E-02 -.107E+01 -.460E-03 0.314E-04 0.147E-02
-.104E+01 0.142E+01 0.288E+04 0.105E+01 -.140E+01 -.287E+04 -.800E-02 -.253E-01 -.104E+01 0.417E-03 -.653E-04 0.153E-02
-.766E+00 0.112E+01 0.287E+04 0.768E+00 -.113E+01 -.287E+04 -.144E-02 0.361E-02 -.996E+00 -.768E-03 -.112E-02 0.201E-02
0.717E+00 0.622E+00 0.288E+04 -.727E+00 -.603E+00 -.288E+04 0.102E-01 -.175E-01 -.103E+01 0.164E-03 -.119E-02 0.171E-02
0.572E+00 -.192E+01 0.106E+04 -.578E+00 0.193E+01 -.106E+04 0.721E-02 -.150E-01 -.373E+00 -.144E-02 0.678E-03 0.491E-02
-.150E+01 0.416E+00 0.107E+04 0.150E+01 -.398E+00 -.107E+04 -.817E-02 -.166E-01 -.412E+00 -.397E-03 0.263E-03 0.461E-02
-.254E+01 -.230E+01 0.107E+04 0.253E+01 0.234E+01 -.107E+04 0.781E-02 -.472E-01 -.360E+00 -.241E-03 0.120E-02 0.423E-02
0.404E+01 0.660E+00 0.108E+04 -.403E+01 -.627E+00 -.107E+04 -.828E-02 -.341E-01 -.330E+00 -.298E-06 -.101E-02 0.559E-02
-.253E+00 0.148E+01 0.106E+04 0.246E+00 -.149E+01 -.106E+04 0.733E-02 0.101E-01 -.391E+00 -.127E-02 0.168E-03 0.503E-02
0.270E+01 0.398E+01 0.107E+04 -.267E+01 -.399E+01 -.107E+04 -.290E-01 0.933E-02 -.374E+00 0.314E-04 -.138E-02 0.558E-02
0.617E+00 -.102E+01 0.107E+04 -.599E+00 0.104E+01 -.107E+04 -.213E-01 -.324E-01 -.336E+00 0.963E-03 0.358E-04 0.527E-02
0.198E+01 0.225E+01 0.106E+04 -.191E+01 -.225E+01 -.106E+04 -.812E-01 0.893E-03 -.433E+00 0.761E-03 -.884E-03 0.566E-02
-.376E+01 0.577E+00 0.108E+04 0.374E+01 -.527E+00 -.108E+04 0.231E-01 -.464E-01 -.396E+00 0.118E-03 0.624E-03 0.459E-02
-.730E+00 -.556E+01 0.107E+04 0.740E+00 0.557E+01 -.107E+04 -.880E-02 -.185E-01 -.333E+00 0.122E-02 0.632E-03 0.535E-02
0.115E+01 0.713E+00 0.108E+04 -.115E+01 -.715E+00 -.108E+04 0.217E-02 0.510E-02 -.327E+00 0.281E-03 -.728E-03 0.571E-02
0.257E+01 -.532E+01 0.107E+04 -.257E+01 0.532E+01 -.107E+04 0.177E-02 0.619E-02 -.353E+00 0.467E-03 0.259E-03 0.572E-02
-.280E+01 0.343E+01 0.106E+04 0.281E+01 -.343E+01 -.106E+04 -.450E-02 0.630E-02 -.394E+00 0.229E-03 0.459E-05 0.520E-02
-.363E+00 0.443E+00 0.106E+04 0.349E+00 -.463E+00 -.106E+04 0.165E-01 0.193E-01 -.422E+00 -.801E-03 0.448E-03 0.548E-02
-.142E+01 0.513E+01 0.107E+04 0.136E+01 -.513E+01 -.107E+04 0.560E-01 0.420E-02 -.417E+00 -.102E-02 -.599E-03 0.542E-02
0.123E+00 -.280E+01 0.105E+04 -.114E+00 0.270E+01 -.105E+04 -.707E-02 0.965E-01 -.508E+00 0.111E-02 0.285E-03 0.587E-02
0.882E+01 0.175E+02 -.742E+03 -.879E+01 -.175E+02 0.741E+03 -.321E-01 -.656E-02 0.318E+00 -.597E-03 -.836E-03 0.556E-02
0.155E+02 -.502E+01 -.733E+03 -.155E+02 0.502E+01 0.733E+03 0.390E-03 -.268E-02 0.372E+00 0.493E-03 -.418E-03 0.625E-02
0.106E+02 0.989E+01 -.764E+03 -.106E+02 -.987E+01 0.764E+03 0.259E-01 -.160E-01 0.376E+00 0.498E-03 -.125E-02 0.558E-02
0.290E+01 -.315E+01 -.762E+03 -.293E+01 0.311E+01 0.762E+03 0.256E-01 0.387E-01 0.418E+00 0.204E-03 -.119E-03 0.554E-02
0.254E+01 0.139E+02 -.777E+03 -.251E+01 -.139E+02 0.776E+03 -.220E-01 0.460E-02 0.370E+00 -.954E-03 -.316E-04 0.557E-02
-.410E+01 -.564E+01 -.778E+03 0.410E+01 0.563E+01 0.778E+03 0.105E-01 0.834E-02 0.396E+00 -.566E-03 0.131E-02 0.489E-02
0.301E+01 0.611E+01 -.779E+03 -.301E+01 -.613E+01 0.779E+03 0.111E-03 0.168E-01 0.390E+00 -.204E-03 0.111E-04 0.495E-02
0.711E+01 -.641E+01 -.772E+03 -.710E+01 0.647E+01 0.772E+03 -.178E-01 -.545E-01 0.393E+00 -.738E-04 0.628E-03 0.616E-02
-.164E+02 -.663E+01 -.747E+03 0.164E+02 0.659E+01 0.747E+03 -.928E-02 0.273E-01 0.432E+00 -.176E-03 0.723E-03 0.473E-02
-.916E+01 0.143E+02 -.742E+03 0.925E+01 -.143E+02 0.741E+03 -.937E-01 0.465E-02 0.478E+00 -.614E-03 -.662E-03 0.549E-02
-.247E+01 -.793E+01 -.722E+03 0.244E+01 0.795E+01 0.722E+03 0.158E-01 -.165E-01 0.288E+00 -.516E-03 0.419E-03 0.557E-02
-.962E+01 0.566E+01 -.771E+03 0.958E+01 -.570E+01 0.771E+03 0.275E-01 0.499E-01 0.383E+00 0.722E-03 -.998E-03 0.539E-02
-.677E+01 -.164E+02 -.757E+03 0.677E+01 0.164E+02 0.756E+03 -.624E-03 -.546E-01 0.420E+00 -.146E-03 0.125E-02 0.500E-02
-.167E+01 -.207E+01 -.784E+03 0.164E+01 0.207E+01 0.784E+03 0.205E-01 -.102E-01 0.391E+00 0.714E-03 -.345E-03 0.564E-02
0.403E+01 -.201E+02 -.774E+03 -.403E+01 0.200E+02 0.774E+03 -.129E-02 0.125E+00 0.184E+00 0.785E-03 0.561E-03 0.620E-02
-.376E+01 0.580E+01 -.781E+03 0.377E+01 -.579E+01 0.781E+03 -.154E-01 -.135E-01 0.375E+00 0.449E-03 -.263E-03 0.602E-02
0.101E+02 0.607E+02 -.243E+04 -.986E+01 -.611E+02 0.243E+04 -.211E+00 0.402E+00 0.107E+01 -.946E-03 -.327E-03 0.184E-02
0.272E+02 0.600E+02 -.260E+04 -.272E+02 -.602E+02 0.260E+04 -.455E-01 0.100E+00 0.100E+01 -.310E-03 0.155E-04 0.119E-02
0.704E+02 0.576E+02 -.250E+04 -.709E+02 -.585E+02 0.250E+04 0.440E+00 0.874E+00 0.221E+01 0.225E-03 -.430E-03 0.172E-02
-.109E+02 0.667E+02 -.258E+04 0.109E+02 -.668E+02 0.258E+04 -.160E-01 0.152E-01 0.832E+00 -.237E-03 -.649E-03 0.167E-02
0.252E+02 -.829E+02 -.245E+04 -.249E+02 0.837E+02 0.245E+04 -.401E+00 -.820E+00 0.237E+01 -.139E-03 0.326E-03 0.180E-02
0.131E+02 -.259E+02 -.262E+04 -.132E+02 0.260E+02 0.262E+04 0.580E-01 -.934E-01 0.913E+00 0.447E-03 0.141E-03 0.167E-02
0.542E+02 -.262E+02 -.257E+04 -.546E+02 0.264E+02 0.256E+04 0.386E+00 -.240E+00 0.123E+01 0.714E-03 0.153E-03 0.200E-02
0.899E+01 0.741E+01 -.264E+04 -.902E+01 -.736E+01 0.264E+04 0.207E-01 -.466E-01 0.988E+00 0.166E-03 0.709E-03 0.147E-02
0.119E+02 0.160E+02 -.264E+04 -.119E+02 -.161E+02 0.263E+04 0.387E-01 0.105E+00 0.999E+00 0.803E-04 -.339E-03 0.110E-02
-.210E+01 0.126E+02 -.261E+04 0.197E+01 -.127E+02 0.261E+04 0.121E+00 0.204E-01 0.101E+01 0.757E-03 -.789E-03 0.168E-02
-.286E+02 0.178E+02 -.262E+04 0.286E+02 -.179E+02 0.262E+04 0.330E-01 0.717E-02 0.961E+00 0.466E-03 -.877E-03 0.142E-02
-.798E+02 0.239E+02 -.253E+04 0.798E+02 -.240E+02 0.253E+04 0.396E-01 0.262E-01 0.331E+00 -.307E-04 -.811E-03 0.194E-02
-.158E+02 -.263E+02 -.263E+04 0.158E+02 0.263E+02 0.262E+04 0.929E-03 -.153E-01 0.101E+01 -.388E-03 0.104E-02 0.106E-02
-.488E+02 -.805E+02 -.247E+04 0.491E+02 0.805E+02 0.247E+04 -.320E+00 0.854E-01 0.555E+00 -.967E-03 0.800E-03 0.170E-02
-.587E+01 -.572E+02 -.261E+04 0.596E+01 0.573E+02 0.261E+04 -.992E-01 -.130E+00 0.102E+01 -.227E-03 0.473E-03 0.120E-02
-.385E+02 -.280E+02 -.261E+04 0.385E+02 0.281E+02 0.260E+04 -.215E-01 -.352E-01 0.963E+00 0.397E-03 0.586E-03 0.173E-02
-.157E+02 0.231E+02 -.211E+03 0.153E+02 -.229E+02 0.202E+03 0.608E+00 -.102E+01 0.798E+01 -.400E-04 -.108E-04 -.944E-04
-.584E+02 -.554E+01 -.245E+03 0.622E+02 0.488E+01 0.240E+03 -.381E+01 0.728E+00 0.523E+01 -.611E-04 -.279E-05 -.417E-04
-.255E+02 0.349E+02 -.319E+03 0.314E+02 -.382E+02 0.322E+03 -.616E+01 0.345E+01 -.335E+01 -.154E-04 0.324E-05 -.129E-03
0.244E+02 -.892E+02 -.337E+03 -.250E+02 0.967E+02 0.340E+03 0.374E+00 -.749E+01 -.334E+01 0.234E-04 -.393E-04 -.161E-03
-.442E+02 -.199E+03 -.167E+04 0.182E+02 0.221E+03 0.166E+04 0.262E+02 -.219E+02 0.155E+01 -.277E-03 -.505E-04 -.546E-03
0.171E+03 -.106E+01 -.181E+04 -.199E+03 -.192E+02 0.179E+04 0.285E+02 0.204E+02 0.267E+02 0.105E-03 -.332E-04 -.694E-03
-.180E+03 0.253E+03 -.168E+04 0.198E+03 -.285E+03 0.171E+04 -.181E+02 0.322E+02 -.256E+02 -.211E-03 0.363E-04 -.759E-03
0.262E+03 0.594E+02 -.169E+04 -.311E+03 -.678E+02 0.170E+04 0.486E+02 0.803E+01 -.135E+02 -.419E-04 -.223E-04 -.926E-03
-.198E+03 -.996E+02 -.176E+04 0.202E+03 0.108E+03 0.177E+04 -.273E+01 -.809E+01 -.171E+02 -.216E-03 -.727E-04 -.863E-03
-----------------------------------------------------------------------------------------------
-.734E+02 -.265E+02 0.204E+02 0.114E-12 -.355E-12 -.136E-10 0.734E+02 0.265E+02 -.206E+02 -.716E-03 -.201E-03 0.219E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.00167 6.36569 0.01980 0.000232 -0.001962 -0.005328
9.61866 8.76668 0.01706 -0.001782 0.000820 -0.001682
8.23213 6.36662 0.01910 0.001237 -0.000974 -0.006021
6.84433 8.76698 0.02688 0.003734 -0.001060 -0.002445
12.38689 3.96443 0.02082 0.001323 -0.000627 -0.002783
11.00356 1.56242 0.03086 0.001082 0.000734 -0.003072
9.61761 3.96439 0.02214 0.000760 -0.000239 -0.005850
2.68815 1.56540 0.01931 0.001923 -0.004084 -0.010798
15.16015 8.76635 0.03248 0.003627 0.000178 0.000929
13.77207 6.36735 0.01697 0.003125 -0.001362 -0.001108
12.38711 8.76616 0.02413 0.002457 0.000283 0.001115
5.45899 6.36616 0.01631 0.004046 0.000670 -0.002319
8.23070 1.56281 0.02670 0.002451 0.001359 -0.002979
6.84647 3.96392 0.02063 0.003287 0.000213 -0.004664
5.45984 1.56313 0.02471 0.000016 -0.002525 -0.010874
4.07318 3.96417 0.01514 0.000741 0.000737 -0.008007
12.38742 7.16056 2.31696 0.000049 -0.001189 -0.006106
11.00266 4.75705 2.31690 -0.006212 0.001763 0.005502
9.61713 7.16413 2.31412 -0.001422 -0.002427 -0.004157
13.77393 4.75988 2.30730 0.002359 -0.001396 -0.004397
11.00273 9.56058 2.32345 -0.000831 0.001629 -0.006786
4.07503 2.36032 2.31549 -0.004626 -0.000978 -0.010479
8.23367 9.56518 2.31419 -0.002875 -0.013950 0.011342
12.39249 2.35692 2.32158 -0.003401 -0.001240 -0.007049
8.23093 4.76059 2.31306 -0.003392 0.003701 0.005469
6.84332 7.16104 2.31548 0.002638 -0.004708 0.008192
5.45830 4.75932 2.30737 0.003486 0.002350 -0.003832
15.16057 7.15845 2.31802 0.004392 0.000626 0.001297
9.61912 2.35523 2.32153 0.000426 0.005082 0.004247
13.77332 9.56005 2.32661 0.002122 -0.000394 0.000058
6.84480 2.35848 2.32051 -0.000304 0.000683 -0.011593
16.54700 9.55347 2.33577 0.002809 -0.001945 -0.002795
5.46019 3.15168 4.56939 0.003289 -0.001615 -0.020112
4.06943 5.55237 4.55541 -0.001521 -0.001904 -0.000088
2.68236 3.15170 4.57110 -0.014030 -0.003077 -0.016584
12.38314 5.54994 4.56691 -0.005273 0.000888 -0.009980
6.84605 0.75596 4.58509 0.002113 0.000867 -0.010618
11.00152 7.95580 4.57926 0.003381 -0.002928 -0.009918
4.07185 0.75692 4.58002 -0.004634 -0.007004 -0.008542
13.77296 7.96037 4.57707 -0.000307 0.002064 -0.004795
9.61809 5.55302 4.56885 -0.006515 -0.007920 0.009805
8.23909 3.15127 4.57156 0.000441 0.001514 0.000011
6.84467 5.55488 4.56254 -0.011056 -0.005774 0.004601
11.00165 3.14768 4.58052 -0.013023 0.009792 0.004380
8.23044 7.96423 4.56767 -0.000244 -0.015543 0.006743
1.29893 0.75289 4.58481 -0.004267 -0.005942 -0.008603
5.45863 7.94589 4.59577 -0.001380 -0.005610 0.007693
9.61778 0.75130 4.58998 0.001706 0.000108 -0.008704
6.85086 3.93512 6.84752 -0.010885 -0.024932 -0.010392
5.45673 1.54453 6.88166 -0.002042 -0.012407 -0.017627
4.05308 3.93227 6.83503 -0.003012 -0.016778 -0.026347
8.22963 1.54763 6.88829 0.001747 -0.004396 -0.000949
5.45228 6.33988 6.86300 -0.003882 -0.009649 0.017546
15.15259 8.75282 6.89115 -0.002308 -0.000114 -0.012118
13.75160 6.35687 6.84077 -0.009986 -0.006919 -0.013779
12.38282 8.75458 6.88412 -0.005802 0.002326 -0.015282
2.67882 1.54278 6.88188 -0.002819 -0.007468 -0.021236
12.37582 3.94792 6.87467 -0.007804 -0.001810 -0.014227
10.99656 1.54853 6.88939 -0.001715 0.002542 -0.020125
9.61556 3.94848 6.88608 -0.014286 0.005897 0.077400
9.61373 8.75233 6.87706 0.001749 -0.005571 -0.006864
8.24047 6.35635 6.84731 0.013054 0.021337 -0.044793
6.84684 8.75234 6.88252 -0.007803 -0.011051 -0.004429
10.99888 6.35201 6.87489 -0.011236 -0.008175 -0.000005
8.42966 3.42309 9.62864 0.158083 -0.816735 -0.566613
8.23979 5.28839 8.89506 -0.072710 0.061873 0.649161
5.52693 4.88890 9.62347 -0.290442 0.132089 -0.091472
4.71050 6.19577 9.59791 -0.169597 -0.009507 0.042816
7.62034 5.42802 9.69681 0.166142 0.154703 -0.212366
4.73723 5.30768 9.19099 0.352206 0.121378 0.289129
8.51786 3.27633 10.59350 -0.259945 0.484211 0.078437
6.39393 4.41576 11.46413 -0.662271 -0.376125 0.230839
7.78573 4.65011 11.16458 0.873409 0.387594 -0.155023
-----------------------------------------------------------------------------------
total drift: -0.000236 -0.000028 -0.008378
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -454.8512461078 eV
energy without entropy= -454.8501940015 energy(sigma->0) = -454.85089541
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 19.0 %
volume of typ 2: 0.6 %
volume of typ 3: 0.0 %
volume of typ 4: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.375 0.214 7.202 7.791
2 0.375 0.214 7.202 7.791
3 0.374 0.214 7.203 7.791
4 0.375 0.214 7.202 7.791
5 0.375 0.214 7.203 7.792
6 0.376 0.214 7.202 7.792
7 0.375 0.214 7.203 7.792
8 0.375 0.214 7.202 7.791
9 0.376 0.215 7.201 7.791
10 0.374 0.213 7.203 7.791
11 0.375 0.214 7.202 7.791
12 0.375 0.213 7.203 7.791
13 0.376 0.214 7.202 7.791
14 0.375 0.214 7.202 7.791
15 0.375 0.215 7.201 7.791
16 0.375 0.214 7.203 7.791
17 0.365 0.273 7.197 7.835
18 0.366 0.273 7.196 7.835
19 0.365 0.272 7.198 7.835
20 0.365 0.274 7.198 7.837
21 0.365 0.273 7.198 7.836
22 0.366 0.274 7.197 7.836
23 0.365 0.273 7.198 7.836
24 0.366 0.273 7.196 7.835
25 0.365 0.273 7.198 7.836
26 0.365 0.273 7.198 7.836
27 0.366 0.274 7.198 7.837
28 0.365 0.273 7.198 7.836
29 0.365 0.273 7.196 7.834
30 0.366 0.273 7.197 7.835
31 0.366 0.273 7.197 7.836
32 0.365 0.273 7.196 7.835
33 0.366 0.275 7.196 7.837
34 0.366 0.274 7.199 7.839
35 0.366 0.275 7.194 7.836
36 0.366 0.274 7.198 7.837
37 0.365 0.272 7.198 7.835
38 0.365 0.272 7.198 7.835
39 0.365 0.272 7.198 7.835
40 0.365 0.273 7.197 7.836
41 0.366 0.273 7.198 7.836
42 0.366 0.273 7.198 7.837
43 0.366 0.274 7.198 7.837
44 0.365 0.273 7.199 7.837
45 0.365 0.272 7.200 7.838
46 0.365 0.273 7.197 7.836
47 0.365 0.274 7.191 7.831
48 0.365 0.273 7.198 7.836
49 0.375 0.216 7.215 7.807
50 0.375 0.214 7.204 7.792
51 0.368 0.213 7.211 7.791
52 0.376 0.216 7.202 7.793
53 0.361 0.216 7.203 7.780
54 0.374 0.212 7.207 7.793
55 0.376 0.214 7.209 7.799
56 0.375 0.214 7.202 7.792
57 0.375 0.214 7.203 7.791
58 0.375 0.214 7.204 7.793
59 0.375 0.214 7.202 7.791
60 0.377 0.219 7.205 7.801
61 0.376 0.215 7.202 7.792
62 0.379 0.222 7.213 7.814
63 0.374 0.213 7.205 7.792
64 0.375 0.215 7.202 7.793
65 1.166 0.657 0.364 2.187
66 1.103 0.627 0.312 2.042
67 1.141 0.632 0.341 2.114
68 1.174 0.624 0.351 2.150
69 0.151 0.633 0.000 0.783
70 0.148 0.638 0.000 0.786
71 0.151 0.631 0.000 0.782
72 0.153 0.628 0.000 0.782
73 0.523 0.673 0.100 1.295
--------------------------------------------------
tot 29.39 21.35 462.31 513.04
magnetization (x)
# of ion s p d tot
------------------------------------------
1 -0.000 0.000 -0.000 -0.000
2 -0.000 0.000 -0.000 -0.000
3 -0.000 0.000 -0.000 -0.000
4 -0.000 0.000 -0.000 -0.000
5 -0.000 0.000 -0.000 -0.000
6 -0.000 0.000 -0.000 -0.000
7 -0.000 0.000 -0.000 -0.000
8 -0.000 0.000 -0.000 -0.000
9 -0.000 0.000 -0.000 -0.000
10 -0.000 0.000 -0.000 -0.000
11 -0.000 0.000 -0.000 -0.000
12 -0.000 0.000 -0.000 -0.000
13 -0.000 0.000 -0.000 -0.000
14 -0.000 0.000 -0.000 -0.000
15 -0.000 0.000 -0.000 -0.000
16 -0.000 0.000 -0.000 -0.000
17 -0.000 0.000 -0.000 -0.000
18 -0.000 0.000 -0.000 -0.000
19 -0.000 0.000 -0.000 -0.000
20 -0.000 0.000 -0.000 -0.000
21 -0.000 0.000 -0.000 -0.000
22 -0.000 0.000 -0.000 -0.000
23 -0.000 0.000 -0.000 -0.000
24 -0.000 0.000 -0.000 -0.000
25 -0.000 0.000 -0.000 -0.000
26 -0.000 0.000 -0.000 -0.000
27 -0.000 0.000 -0.000 -0.000
28 -0.000 0.000 -0.000 -0.000
29 -0.000 0.000 -0.000 -0.000
30 -0.000 0.000 -0.000 -0.000
31 -0.000 0.000 -0.000 -0.000
32 -0.000 0.000 -0.000 -0.000
33 -0.000 0.000 -0.000 -0.000
34 -0.000 0.000 -0.000 -0.000
35 -0.000 0.000 -0.000 -0.000
36 -0.000 0.000 -0.000 -0.000
37 -0.000 0.000 -0.000 -0.000
38 -0.000 0.000 -0.000 -0.000
39 -0.000 0.000 -0.000 -0.000
40 -0.000 0.000 -0.000 -0.000
41 -0.000 0.000 -0.000 -0.000
42 -0.000 0.000 -0.000 -0.000
43 -0.000 0.000 -0.000 -0.000
44 -0.000 0.000 -0.000 -0.000
45 -0.000 0.000 -0.000 -0.000
46 -0.000 0.000 -0.000 -0.000
47 -0.000 0.000 -0.000 -0.000
48 -0.000 0.000 -0.000 -0.000
49 -0.000 0.000 -0.000 -0.000
50 -0.000 0.000 -0.000 -0.000
51 -0.000 0.000 -0.000 -0.000
52 -0.000 0.000 -0.000 -0.000
53 -0.000 0.000 -0.000 -0.000
54 -0.000 0.000 -0.000 -0.000
55 -0.000 0.000 -0.000 -0.000
56 -0.000 0.000 -0.000 -0.000
57 -0.000 0.000 -0.000 -0.000
58 -0.000 0.000 -0.000 -0.000
59 -0.000 0.000 -0.000 -0.000
60 -0.000 0.000 -0.000 -0.000
61 -0.000 0.000 -0.000 -0.000
62 -0.000 0.000 -0.000 -0.000
63 -0.000 0.000 -0.000 -0.000
64 -0.000 0.000 -0.000 -0.000
65 0.000 -0.000 -0.000 -0.000
66 0.000 0.000 -0.000 0.000
67 0.000 0.000 -0.000 0.000
68 0.000 0.000 -0.000 0.000
69 -0.000 -0.000 0.000 -0.000
70 0.000 -0.000 0.000 -0.000
71 -0.000 -0.000 0.000 -0.000
72 -0.000 -0.000 -0.000 -0.000
73 -0.000 -0.000 -0.000 -0.000
--------------------------------------------------
tot -0.00 0.00 -0.00 -0.00
total amount of memory used by VASP MPI-rank0 106677. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 14248. kBytes
fftplans : 13814. kBytes
grid : 16204. kBytes
one-center: 155. kBytes
wavefun : 32256. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 5962.804
User time (sec): 4837.495
System time (sec): 1125.308
Elapsed time (sec): 5970.002
Maximum memory used (kb): 216748.
Average memory used (kb): N/A
Minor page faults: 174119
Major page faults: 0
Voluntary context switches: 3631